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Venues (Conferences, Journals, ...)
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GrowBag graphs for keyword ? (Num. hits/coverage)
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The graphs summarize 690 occurrences of 454 keywords
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Results
Found 2808 publication records. Showing 2808 according to the selection in the facets
Hits ?▲ |
Authors |
Title |
Venue |
Year |
Link |
Author keywords |
12 | Yasemin Yesiltepe, Niranjan Govind, Thomas O. Metz, Ryan S. Renslow |
An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 14(1), pp. 64, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto |
Explaining and avoiding failure modes in goal-directed generation of small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 14(1), pp. 20, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Vishan Kumar Gupta |
Toxicity detection of small drug molecules of the mitochondrial membrane potential signalling pathway using bagging-based ensemble learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Int. J. Data Min. Bioinform. ![In: Int. J. Data Min. Bioinform. 27(1/2/3), pp. 201-220, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Haoyan Huo, Matthias Rupp |
Unified representation of molecules and crystals for machine learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Mach. Learn. Sci. Technol. ![In: Mach. Learn. Sci. Technol. 3(4), pp. 45017, December 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Søren Ager Meldgaard, Jonas Köhler 0001, Henrik Lund Mortensen, Mads-Peter V. Christiansen, Frank Noé, Bjørk Hammer |
Generating stable molecules using imitation and reinforcement learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Mach. Learn. Sci. Technol. ![In: Mach. Learn. Sci. Technol. 3(1), pp. 15008, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Kasra Asnaashari, Roman V. Krems |
Gradient domain machine learning with composite kernels: improving the accuracy of PES and force fields for large molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Mach. Learn. Sci. Technol. ![In: Mach. Learn. Sci. Technol. 3(1), pp. 15005, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Carl Poelking, Felix A. Faber, Bingqing Cheng |
BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Mach. Learn. Sci. Technol. ![In: Mach. Learn. Sci. Technol. 3(4), pp. 40501, December 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Marc Baaden |
Deep inside molecules - digital twins at the nanoscale. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Virtual Real. Intell. Hardw. ![In: Virtual Real. Intell. Hardw. 4(4), pp. 324-341, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Garima Sharma, Rohit Shukla, Tiratha Raj Singh |
Identification of small molecules against the NMDAR: an insight from virtual screening, density functional theory, free energy landscape and molecular dynamics simulation-based findings. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Netw. Model. Anal. Health Informatics Bioinform. ![In: Netw. Model. Anal. Health Informatics Bioinform. 11(1), pp. 31, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Mehmet Tardu, Fatih Rahim |
Sirtuin6 Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2022 |
DOI RDF |
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12 | Patrick Gebhardt, Xingyao Yu, Andreas Köhn, Michael Sedlmair |
MolecuSense: Using Force-Feedback Gloves for Creating and Interacting with Ball-and-Stick Molecules in VR. ![Search on Bibsonomy](Pics/bibsonomy.png) |
VINCI ![In: 15th International Symposium on Visual Information Communication and Interaction, VINCI 2022, Chur, Switzerland, August 16-18, 2022, pp. 15:1-15:5, 2022, ACM, 978-1-4503-9806-0. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Ashley Jiayi Zhou, Chunbo He |
Restoring MHC-I Molecules to Potentiate Immunotherapy in Uterine Cancer. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICBIP ![In: 7th International Conference on Biomedical Signal and Image Processing, ICBIP 2022, Suzhou, China, August 19-21, 2022, pp. 68-73, 2022, ACM, 978-1-4503-9669-1. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Yuqi Fan, Chunbo He |
STAT1 Regulates the Expression of MHC-I Class Molecules in Ovarian Cancer. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICBIP ![In: 7th International Conference on Biomedical Signal and Image Processing, ICBIP 2022, Suzhou, China, August 19-21, 2022, pp. 54-60, 2022, ACM, 978-1-4503-9669-1. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Chaochao Wang, Zengdao Gu, Yin Zhang, Jingjie Sha |
Screening of Short Single- and Double-stranded DNA Molecules Using Silicon Nitride Nanopores. ![Search on Bibsonomy](Pics/bibsonomy.png) |
NEMS ![In: 17th IEEE International Conference on Nano/Micro Engineered and Molecular Systems, NEMS 2022, Taoyuan, Taiwan, April 14-17, 2022, pp. 54-58, 2022, IEEE, 978-1-6654-8301-8. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Chaoming Gu, Zhoubin Yu, Xiaojie Li, Xin Zhu, Zhen Cao, Zhi Ye, Chuanhong Jin, Yang Liu |
Analysis of Single BSA Protein Molecules Using MoS2 Nanopores*. ![Search on Bibsonomy](Pics/bibsonomy.png) |
NEMS ![In: 17th IEEE International Conference on Nano/Micro Engineered and Molecular Systems, NEMS 2022, Taoyuan, Taiwan, April 14-17, 2022, pp. 99-103, 2022, IEEE, 978-1-6654-8301-8. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Pengcheng Zhang, Guoqiang Gu, Zitong Yu, Xi Chen, Xiaoqin Huo, Lin Zeng, Yuye Wang, Yi Zhang, Hui Yang |
Detection of Molecules Based on Enhanced Backscattering Effect in Microsphere Lens. ![Search on Bibsonomy](Pics/bibsonomy.png) |
NEMS ![In: 17th IEEE International Conference on Nano/Micro Engineered and Molecular Systems, NEMS 2022, Taoyuan, Taiwan, April 14-17, 2022, pp. 104-107, 2022, IEEE, 978-1-6654-8301-8. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Jun-Chau Chien, Sam W. Baker, Katherine Gates, Ji-Won Seo, Amin Arbabian, H. Tom Soh |
Wireless Monitoring of Small Molecules on a Freely-Moving Animal using Electrochemical Aptamer Biosensors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
BioCAS ![In: IEEE Biomedical Circuits and Systems Conference, BioCAS 2022, Taipei, Taiwan, October 13-15, 2022, pp. 36-39, 2022, IEEE, 978-1-6654-6917-3. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Taisei Mori, Ibuki Kawamata, Satoshi Murata |
Self-replication and Mutation of Polymeric Molecules Simulated by Simplified Chemistry. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CANDARW ![In: 2022 Tenth International Symposium on Computing and Networking, CANDAR 2022 - Workshops, Himeji, Japan, November 21-24, 2022, pp. 192-198, 2022, IEEE, 978-1-6654-7532-7. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Marco Parriani, Franco Vecchiocattivi, Fernando Pirani, Stefano Falcinelli |
Stereo-Dynamics of Autoionization Reactions Induced by Ne*(3P0, 2) Metastable Atoms with HCl and HBr Molecules: Experimental and Theoretical Study of the Reactivity Through Selective Collisional Angular Cones. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (Workshops 2) ![In: Computational Science and Its Applications - ICCSA 2022 Workshops - Malaga, Spain, July 4-7, 2022, Proceedings, Part II, pp. 270-280, 2022, Springer, 978-3-031-10561-6. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Harjasnoor Kakkar, Berta Martínez-Bachs, Albert Rimola |
An Ab Initio Computational Study of Binding Energies of Interstellar Complex Organic Molecules on Crystalline Water Ice Surface Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (Workshops 2) ![In: Computational Science and Its Applications - ICCSA 2022 Workshops - Malaga, Spain, July 4-7, 2022, Proceedings, Part II, pp. 281-292, 2022, Springer, 978-3-031-10561-6. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Carl Edwards, Tuan Manh Lai, Kevin Ros, Garrett Honke, Kyunghyun Cho, Heng Ji |
Translation between Molecules and Natural Language. ![Search on Bibsonomy](Pics/bibsonomy.png) |
EMNLP ![In: Proceedings of the 2022 Conference on Empirical Methods in Natural Language Processing, EMNLP 2022, Abu Dhabi, United Arab Emirates, December 7-11, 2022., pp. 375-413, 2022, Association for Computational Linguistics. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Alain B. Tchagang, Julio J. Valdés |
Towards a Classification Scheme for Inferring the Atomic Composition of Drug-like Molecules from their Quantum Derived Electronic Properties. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CIBCB ![In: IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology, CIBCB 2022, Ottawa, ON, Canada, August 15-17, 2022, pp. 1-5, 2022, IEEE, 978-1-6654-8462-6. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Sungsoo Ahn, Binghong Chen, Tianzhe Wang, Le Song |
Spanning Tree-based Graph Generation for Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICLR ![In: The Tenth International Conference on Learning Representations, ICLR 2022, Virtual Event, April 25-29, 2022, 2022, OpenReview.net. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP BibTeX RDF |
|
12 | Sudarshan S. Chawathe |
Attribute Selection and Visualization for Classification for Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
UEMCON ![In: 13th IEEE Annual Ubiquitous Computing, Electronics & Mobile Communication Conference, UEMCON 2022, New York, NY, USA, October 26-29, 2022, pp. 456-462, 2022, IEEE, 978-1-6654-9299-7. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Meng Liu, Youzhi Luo, Kanji Uchino, Koji Maruhashi, Shuiwang Ji |
Generating 3D Molecules for Target Protein Binding. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICML ![In: International Conference on Machine Learning, ICML 2022, 17-23 July 2022, Baltimore, Maryland, USA., pp. 13912-13924, 2022, PMLR. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP BibTeX RDF |
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12 | Juhwan Noh, Dae-Woong Jeong, Kiyoung Kim, Sehui Han, Moontae Lee, Honglak Lee, Yousung Jung |
Path-Aware and Structure-Preserving Generation of Synthetically Accessible Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICML ![In: International Conference on Machine Learning, ICML 2022, 17-23 July 2022, Baltimore, Maryland, USA., pp. 16952-16968, 2022, PMLR. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP BibTeX RDF |
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12 | Chen Li 0027, Chikashige Yamanaka, Kazuma Kaitoh, Yoshihiro Yamanishi |
Transformer-based Objective-reinforced Generative Adversarial Network to Generate Desired Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IJCAI ![In: Proceedings of the Thirty-First International Joint Conference on Artificial Intelligence, IJCAI 2022, Vienna, Austria, 23-29 July 2022., pp. 3884-3890, 2022, ijcai.org. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou |
Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SETN ![In: SETN 2022: 12th Hellenic Conference on Artificial Intelligence, Corfu, Greece, September 7 - 9, 2022, pp. 51:1-51:8, 2022, ACM, 978-1-4503-9597-7. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Idris Arslan |
Success stories of triterpenoid-based hybrid molecules as new promising anticancer agents: Triterpenoid-driven analogs. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICBRA ![In: Proceedings of the 9th International Conference on Bioinformatics Research and Applications, ICBRA 2022, Berlin, Germany, September 18-20, 2022, pp. 154-158, 2022, ACM, 978-1-4503-9686-8. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Andreas Mardt |
Deep learning of the dynamics of complex systems with its applications to biochemical molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2022 |
RDF |
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12 | Anna Dawid |
Quantum many-body physics with ultracold atoms and molecules: exact dynamics and machine learning ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2022 |
RDF |
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12 | Cyrille Merleau Nono Saha |
From RNA folding to inverse folding: a computational study: Folding and design of RNA molecules ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2022 |
RDF |
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12 | Carlos M. R. Rocha, António J. C. Varandas |
A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 258, pp. 107556, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Francesc Salvat, Aleksander Jablonski, Cedric J. Powell |
elsepa - Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules (New Version Announcement). ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 261, pp. 107704, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Anton Kasprzhitskii, Georgy Lazorenko, Victor Yavna |
XMHFL: Software for calculating excited and ionized states of molecules by X-ray. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SoftwareX ![In: SoftwareX 13, pp. 100647, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Zhengxiang Zhang, Haibin Zhou, Dongsheng Liu, Feng Zhao, Wentao Li, Chao Tang |
The Effect of Nano-Silica Modified With Silane Coupling Agents on the Diffusion Behavior of Water Molecules in Palm Oil Based on Molecular Simulation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Access ![In: IEEE Access 9, pp. 82213-82220, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Motomichi Tashiro, Yutaka Imamura, Michio Katouda |
De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(3), pp. 136-143, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Nohad Gresh, David Perahia |
Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules - Preliminary validations of a polarizable potential by ab initio quantum chemistry. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(20), pp. 1430-1446, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, Fabien Pascale, Tomás Bucko, Sébastien Lebègue, Dario Rocca |
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(20), pp. 1390-1401, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jérôme Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini |
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(15), pp. 1054-1063, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Martin Mrovec, J. A. Berger |
A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(7), pp. 492-504, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Sadisha Nanayakkara, Yunwen Tao, Elfi Kraka |
Comment on "Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory". ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(7), pp. 516-521, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Santiago Alonso-Gil |
MonteCarbo: A software to generate and dock multifunctionalized ring molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(21), pp. 1526-1534, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Nityananda Sahu, Jeremy O. Richardson, Robert Berger |
Instanton calculations of tunneling splittings in chiral molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(4), pp. 210-221, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Gabriel I. Pagola, Marta B. Ferraro, Patricio F. Provasi, Stefano Pelloni, Paolo Lazzeretti |
Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(25), pp. 1772-1782, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Andrei V. Kuznetsov, V. I. Vainer, Yu. M. Volkova, L. E. Kartashov |
Motility disorders and disintegration into separate cells of Trichoplax sp. H2 in the presence of Zn2+ ions and L-cysteine molecules: A systems approach. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Biosyst. ![In: Biosyst. 206, pp. 104444, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Hai-Cheng Yi, Zhu-Hong You, Zhen-Hao Guo, De-Shuang Huang, Keith C. C. Chan |
Learning Representation of Molecules in Association Network for Predicting Intermolecular Associations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE ACM Trans. Comput. Biol. Bioinform. ![In: IEEE ACM Trans. Comput. Biol. Bioinform. 18(6), pp. 2546-2554, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Jordan N. Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Y. Kyu, David L. Mobley |
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 35(3), pp. 271-284, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Iva Lukac, Paul G. Wyatt, Ian H. Gilbert, Fabio Zuccotto |
Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 35(10), pp. 1025-1036, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Shujie Fan, Hristo Nedev, Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein |
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 35(7), pp. 853-870, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen, Stefan M. Kast |
Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges? ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 35(4), pp. 453-472, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Basak Koca Findik, Zeynep Pinar Haslak, Evrim Arslan, Viktorya Aviyente |
SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 35(7), pp. 841-851, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Ki Hwan Kim |
Outliers in SAR and QSAR: 3. Importance of considering the role of water molecules in protein-ligand interactions and quantitative structure-activity relationship studies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 35(3), pp. 371-396, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken |
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 35(4), pp. 399-415, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Enrique Maciá |
Synchronized Oscillations in Double-Helix B-DNA Molecules with Mirror-Symmetric Codons. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(2), pp. 241, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Taimin Yang, Steve Waitschat, Andrew Kentaro Inge, Norbert Stock, Xiaodong Zou, Hongyi Xu |
A Comparison of Structure Determination of Small Organic Molecules by 3D Electron Diffraction at Cryogenic and Room Temperature. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(11), pp. 2131, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Shigeyuki Yamada, Akito Nishizawa, Kazuki Kobayashi, Keigo Yoshida, Masato Morita, Tomohiro Agou, Takaaki Hosoya, Hiroki Fukumoto, Tsutomu Konno |
Unsymmetrical Hexafluorocyclopentene-Linked Twisted π-Conjugated Molecules as Dual-State Emissive Luminophores. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(10), pp. 1885, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Raffaella Ferraccioli |
Progress on the Stereoselective Synthesis of Chiral Molecules Based on Metal-Catalyzed Dynamic Kinetic Resolution of Alcohols with Lipases. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(9), pp. 1744, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Thomas M. Mellor, Sergei N. Yurchenko, Per Jensen |
Artificial Symmetries for Calculating Vibrational Energies of Linear Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(4), pp. 548, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Michael C. Corballis |
How Asymmetries Evolved: Hearts, Brains, and Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(6), pp. 914, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Elena Molteni, Giovanni Onida, Matteo Ceccarelli, Giancarlo Cappellini |
Ab Initio Spectroscopic Investigation of Pharmacologically Relevant Chiral Molecules: The Cases of Avibactam, Cephems, and Idelalisib as Benchmarks for Antibiotics and Anticancer Drugs. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(4), pp. 601, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Dino Habibovic, Wilhelm Becker, Dejan B. Milosevic |
Symmetries and Selection Rules of the Spectra of Photoelectrons and High-Order Harmonics Generated by Field-Driven Atoms and Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(9), pp. 1566, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Thomas Noblet, Laurent Dreesen, Abderrahmane Tadjeddine, Christophe Humbert |
Spatial Dependence of the Dipolar Interaction between Quantum Dots and Organic Molecules Probed by Two-Color Sum-Frequency Generation Spectroscopy. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(2), pp. 294, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Vaska Petakova, Miroslava Nedyalkova, Joanna Stoycheva, Alia Tadjer, Julia Romanova |
The Interplay between Diradical Character and Stability in Organic Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(8), pp. 1448, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Pavel V. Nesterov, Vladimir V. Shilovskikh, Alexander D. Sokolov, Vladislav V. Gurzhiy, Alexander S. Novikov 0002, Alexandra A. Timralieva, Elena V. Belogub, Nikolay Kondratyuk, Nikita D. Orekhov, Ekaterina V. Skorb |
Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 13(7), pp. 1119, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Rafael Mamede, Bruno Simões de-Almeida, Mengyao Chen, Qing-You Zhang, João Aires-de-Sousa |
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(1), pp. 67-75, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Lucian Chan, Geoffrey R. Hutchison, Garrett M. Morris |
Understanding Ring Puckering in Small Molecules and Cyclic Peptides. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(2), pp. 743-755, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Veselina Marinova, Laurence Dodd, Song-Jun Lee, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio |
Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(5), pp. 2263-2273, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Kazuma Kaitoh, Yoshihiro Yamanishi |
TRIOMPHE: Transcriptome-Based Inference and Generation of Molecules with Desired Phenotypes by Machine Learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(9), pp. 4303-4320, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Bruno Cuevas-Zuviría, Luis Fernández Pacios |
Machine Learning of Analytical Electron Density in Large Molecules Through Message-Passing. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(6), pp. 2658-2666, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Adam C. Mater, Michelle L. Coote |
Explainable Molecular Sets: Using Information Theory to Generate Meaningful Descriptions of Groups of Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(10), pp. 4877-4889, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | José Jiménez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider |
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(3), pp. 1083-1094, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Carles Martí, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel 0001, Stephan N. Steinmann |
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(7), pp. 3386-3396, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Mayk C. Ramos, Bruno A. C. Horta |
Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(2), pp. 987-1000, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Matevz Pesek, Andraz Juvan, Jure Jakos, Janez Kosmrlj, Matija Marolt, Martin Gazvoda |
Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(2), pp. 756-763, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Norberto Sánchez-Cruz, José L. Medina-Franco |
Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(4), pp. 1550-1554, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Kei Takedomi, Masateru Ohta, Toru Ekimoto, Mitsunori Ikeguchi |
Effect of Water Molecules on the Activating S810L Mutation of the Mineralocorticoid Receptor. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(7), pp. 3583-3592, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Raghad Al-Jarf, Alex G. C. de Sá, Douglas E. V. Pires, David B. Ascher |
pdCSM-cancer: Using Graph-Based Signatures to Identify Small Molecules with Anticancer Properties. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(7), pp. 3314-3322, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Marc J. Cawkwell, Alexandra C. Burch, Suyana R. Ferreira, Nicholas Lease, Virginia W. Manner |
Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(7), pp. 3337-3347, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Pingshi Yu, Alistair J. Sterling, Jotun Hein |
A Novel Automated Screening Method for Combinatorially Generated Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(4), pp. 1637-1646, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Mario Prejanò, Isabella Romeo, Maria Antonietta La Serra, Nino Russo, Tiziana Marino |
Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1, 2, 3-Dithiazoles. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(12), pp. 5883-5892, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Fernando Chirigati |
Computationally designing synthesizable molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Nat. Comput. Sci. ![In: Nat. Comput. Sci. 1(1), pp. 14, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Chengkun Wu, Xiao-Chen Zhang, Zhi-Jiang Yang, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao 0001 |
Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 22(6), 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Qing Ye, Xin Chai, Dejun Jiang 0002, Liu Yang, Chao Shen, Xujun Zhang, Dan Li 0013, Dong-Sheng Cao 0001, Tingjun Hou |
Identification of active molecules against Mycobacterium tuberculosis through machine learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 22(5), 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Shutao Mei, Fuyi Li, Dongxu Xiang, Rochelle Ayala, Pouya Faridi, Geoffrey I. Webb, Patricia T. Illing, Jamie Rossjohn, Tatsuya Akutsu, Nathan P. Croft, Anthony W. Purcell, Jiangning Song |
Anthem: a user customised tool for fast and accurate prediction of binding between peptides and HLA class I molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 22(5), 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Max Franz, Jeffrey V. Wong, Metin Can Siper, Christian Dallago, John M. Giorgi, Emek Demir, Chris Sander, Gary D. Bader |
A flexible search system for high-accuracy identification of biological entities and molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Open Source Softw. ![In: J. Open Source Softw. 6(67), pp. 3756, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Jarrod R. McClean |
From Molecules to Quantum Computers: A Research Retrospective. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Sci. Eng. ![In: Comput. Sci. Eng. 23(6), pp. 52-57, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | John S. H. Danial, Raed Shalaby, Katia Cosentino, Marwa M. Mahmoud, Fady Medhat, David Klenerman, Ana J. Garcia Saez |
DeepSinse: deep learning-based detection of single molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 37(21), pp. 3998-4000, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Olivier Mailhot, Rafael Najmanovich |
The NRGTEN Python package: an extensible toolkit for coarse-grained normal mode analysis of proteins, nucleic acids, small molecules and their complexes. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 37(19), pp. 3369-3371, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Fergus Imrie, Anthony R. Bradley, Charlotte M. Deane |
Generating property-matched decoy molecules using deep learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 37(15), pp. 2134-2141, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner |
A geometric deep learning approach to predict binding conformations of bioactive molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Nat. Mach. Intell. ![In: Nat. Mach. Intell. 3(12), pp. 1033-1039, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Carl Poelking, Felix A. Faber, Bingqing Cheng |
BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2112.02287, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli |
Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2108.04879, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Logan T. Ward, Jenna A. Bilbrey, Sutanay Choudhury, Neeraj Kumar, Ganesh Sivaraman |
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2102.04977, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Zhi Hong, J. Gregory Pauloski, Logan T. Ward, Kyle Chard, Ben Blaiszik, Ian T. Foster |
AI- and HPC-enabled Lead Generation for SARS-CoV-2: Models and Processes to Extract Druglike Molecules Contained in Natural Language Text. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2101.04617, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Gihan Panapitiya, Michael Girard, Aaron Hollas, Vijay Murugesan, Wei Wang, Emily Saldanha |
Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular Representations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2105.12638, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Pavol Drotár, Arian Rokkum Jamasb, Ben Day, Catalina Cangea, Pietro Liò |
Structure-aware generation of drug-like molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2111.04107, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Kirill Karpov, Artem Mitrofanov, Vadim Korolev, Valery Tkachenko |
Size doesn't matter: predicting physico- or biochemical properties based on dozens of molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2107.10882, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Talha Bin Masood, Signe Sidwall Thygesen, Mathieu Linares, Alexei I. Abrikosov, Vijay Natarajan, Ingrid Hotz |
Visual Analysis of Electronic Densities and Transitions in Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2106.01215, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Matthew Ragoza, Tomohide Masuda, David Ryan Koes |
Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2110.15200, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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