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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, Ryan S. Renslow, Thomas O. Metz |
SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2111.03227, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
|
12 | Xufei Wang, Yuanda Xu, Han Zheng, Kuang Yu |
An Extendible, Graph-Neural-Network-Based Approach for Accurate Force Field Development of Large Flexible Organic Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2106.00927, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Ramin Ansari, Amirata Ghorbani |
Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2105.02048, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Johannes Gasteiger, Florian Becker, Stephan Günnemann |
GemNet: Universal Directional Graph Neural Networks for Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2106.08903, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Samuel C. Hoffman, Vijil Chenthamarakshan, Dmitry Yu. Zubarev, Daniel P. Sanders, Payel Das |
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2112.01625, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Peiyuan Gao, Xiu Yang, Yu-Hang Tang, Muqing Zheng, Amity Anderson, Vijayakumar Murugesan, Aaron Hollas, Wei Wang |
Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2106.08146, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Yan Ding, Xiaoqian Jiang, Yejin Kim |
Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2107.06773, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP 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) |
CoRR ![In: CoRR abs/2107.05007, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
|
12 | Michael Hunter Ashby, Jenna A. Bilbrey |
Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2106.13277, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Yibo Li, Jianfeng Pei, Luhua Lai |
Learning to design drug-like molecules in three-dimensional space using deep generative models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2104.08474, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell |
Analysis of training and seed bias in small molecules generated with a conditional graph-based variational autoencoder - Insights for practical AI-driven molecule generation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2107.08987, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Daniel Rothchild, Alex Tamkin, Julie Yu, Ujval Misra, Joseph Gonzalez 0001 |
C5T5: Controllable Generation of Organic Molecules with Transformers. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2108.10307, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Carlos Tavares, Sofia Oliveira, Vitor Fernandes, Andrei Postnikov, Mikhail I. Vasilevskiy |
Quantum simulation of the ground-state Stark effect in small molecules: a case study using IBM Q. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Soft Comput. ![In: Soft Comput. 25(9), pp. 6807-6830, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Nariman Abu el kher, Israa Zeid, Nayla El-Kork, Mahmoud Korek |
Electronic structure of the SrH+ and BaH+ molecules with dipole moment and rovibrational calculations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Sci. ![In: J. Comput. Sci. 51, pp. 101264, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Golibjon R. Berdiyorov, Hicham Hamoudi |
Electronic transport through molecules containing pyrimidine units: First-principles calculations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Sci. ![In: J. Comput. Sci. 48, pp. 101261, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Claire E. Plunkett, Sean D. Lawley |
Bimolecular Binding Rates for Pairs of Spherical Molecules with Small Binding Sites. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Multiscale Model. Simul. ![In: Multiscale Model. Simul. 19(1), pp. 148-183, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Timothy Szocinski, Duc Duy Nguyen, Guo-Wei Wei 0001 |
AweGNN: Auto-parametrized weighted element-specific graph neural networks for molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 134, pp. 104460, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Udhayakumar S, C. George Priya Doss |
Residue interaction networks of K-Ras protein with water molecules identifies the potential role of switch II and P-loop. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 135, pp. 104597, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Peter Nwabuzor, Collins Edet, Akpan Ndem Ikot, Uduakobong Okorie, Morris Ramantswana, Ridha Horchani, Abdel-Haleem Abdel-Aty, Gaotsiwe Rampho |
Analyzing the Effects of Topological Defect (TD) on the Energy Spectra and Thermal Properties of LiH, TiC and I2 Diatomic Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Entropy ![In: Entropy 23(8), pp. 1060, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Sergii D. Kaim |
High-Energy Ejection of Molecules and Gas-Dust Outbursts in Coal Mines. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Entropy ![In: Entropy 23(12), pp. 1638, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Robert Ziólkowski, Marta Jarczewska, Lukasz Górski, Elzbieta Malinowska |
From Small Molecules toward Whole Cells Detection: Application of Electrochemical Aptasensors in Modern Medical Diagnostics. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Sensors ![In: Sensors 21(3), pp. 724, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Jingrong Gao, Shan He, Anindya Nag |
Electrochemical Detection of Glucose Molecules Using Laser-Induced Graphene Sensors: A Review. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Sensors ![In: Sensors 21(8), pp. 2818, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Simon Niemes, Helmut H. Telle, Beate Bornschein, Lucian Fasselt, Robin Größle, Florian Priester, Magnus Schlösser, Michael Sturm, Stefan Welte, Genrich Zeller |
Accurate Reference Gas Mixtures Containing Tritiated Molecules: Their Production and Raman-Based Analysis. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Sensors ![In: Sensors 21(18), pp. 6170, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Yan Li, Ruoxia Yao, Yarong Xia, Senyue Lou |
Plenty of novel interaction structures of soliton molecules and asymmetric solitons to (2 + 1)-dimensional Sawada-Kotera equation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Commun. Nonlinear Sci. Numer. Simul. ![In: Commun. Nonlinear Sci. Numer. Simul. 100, pp. 105843, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Andrew E. Blanchard, Christopher B. Stanley, Debsindhu Bhowmik |
Using GANs with adaptive training data to search for new molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 13(1), pp. 14, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Xuhan Liu, Kai Ye 0001, Herman W. T. van Vlijmen, Michael T. M. Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen |
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 13(1), pp. 85, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
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) |
Comput. Graph. Forum ![In: Comput. Graph. Forum 40(3), pp. 287-298, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Daniel Flam-Shepherd, Tony C. Wu, Alán Aspuru-Guzik |
MPGVAE: improved generation of small organic molecules using message passing neural nets. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Mach. Learn. Sci. Technol. ![In: Mach. Learn. Sci. Technol. 2(4), pp. 45010, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Vishan Kumar Gupta, Prashant Singh Rana |
Ensemble Technique for Toxicity Prediction of Small Drug Molecules of the Antioxidant Response Element Signalling Pathway. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. J. ![In: Comput. J. 64(12), pp. 1861-1875, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Anish Nag, Ritesh Banerjee |
Network pharmacological evaluation for identifying novel drug-like molecules from ginger (Zingiber officinale Rosc.) against multiple disease targets, a computational biotechnology approach. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Netw. Model. Anal. Health Informatics Bioinform. ![In: Netw. Model. Anal. Health Informatics Bioinform. 10(1), pp. 55, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Taseef Rahman, Yuanqi Du, Liang Zhao 0002, Amarda Shehu |
Dataset for Generative Adversarial Learning of Protein Tertiary Structures. Molecules, 2021. ![Search on Bibsonomy](Pics/bibsonomy.png) |
|
2021 |
DOI RDF |
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12 | Pranab Das, Dilwar Hussain Mazumder |
Predicting Anatomical Therapeutic Chemical Drug Classes from 17 molecules' Properties of Drugs by Multi-Label Binary Relevance Approach with MLSMOTE. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCBB ![In: ICCBB 2021: 5th International Conference on Computational Biology and Bioinformatics, Bali Island, Indonesia, December 26 - 28, 2021, pp. 1-7, 2021, ACM, 978-1-4503-8744-6. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Chaoming Gu, Zhoubin Yu, Xiaojie Li, Xin Zhu, Zhen Cao, Zhi Ye, Chuanghong Jin, Yang Liu |
Detection of Single Protein Molecules Using MoS2 Nanopores of Various Sizes. ![Search on Bibsonomy](Pics/bibsonomy.png) |
NEMS ![In: 16th IEEE International Conference on Nano/Micro Engineered and Molecular Systems, NEMS 2021, Xiamen, China, April 25-29, 2021, pp. 459-462, 2021, IEEE, 978-1-6654-1941-3. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Mason Ulrich, Brandon Evans, Frank Wencheng Liu, Mina Johnson, Robert LiKamWa |
AR-some Chemistry Models: Interactable 3D Molecules through Augmented Reality. ![Search on Bibsonomy](Pics/bibsonomy.png) |
MobileHCI (Extended Abstracts) ![In: MobileHCI '21: 23rd International Conference on Mobile Human-Computer Interaction, Extented Abstracts, Toulouse & Virtual Event, France, 27 September 2021 - 1 October 2021., pp. 20:1-20:4, 2021, ACM, 978-1-4503-8329-5. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Serge Olszewski, Violetta Demchenko, Eva Zaets, Volodymyr Lytvynenko, Irina Lurie, Oleg Boskin, Sergiy Gnatyuk |
Streaming Algorithm to the Decomposition of a Polyatomic Molecules Mass Spectra on the Polychlorinated Biphenyls Molecule Example. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ISDMCI ![In: Lecture Notes in Computational Intelligence and Decision Making - 2021 International Scientific Conference `Intellectual Systems of Decision-making and Problems of Computational Intelligence`, Proceedings, ISDMCI 2021, Zalizny Port, Kherson region, Ukraine, May 24-28, 2021., pp. 39-53, 2021, Springer, 978-3-030-82013-8. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Zhirui Liao, Xiaodi Huang, Hiroshi Mamitsuka, Shanfeng Zhu |
Drug3D-DTI: Improved Drug-target Interaction Prediction by Incorporating Spatial Information of Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
BIBM ![In: IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2021, Houston, TX, USA, December 9-12, 2021, pp. 340-347, 2021, IEEE, 978-1-6654-0126-5. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Stefano Falcinelli, Franco Vecchiocattivi, Fernando Pirani |
Autoionization Processes Involving Molecules of Atmospheric Interest: A Computational Test for Ne*-N2 System. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (5) ![In: Computational Science and Its Applications - ICCSA 2021 - 21st International Conference, Cagliari, Italy, September 13-16, 2021, Proceedings, Part V, pp. 646-657, 2021, Springer, 978-3-030-86975-5. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
12 | Aurèle Germain, Marta Corno, Piero Ugliengo |
Computing Binding Energies of Interstellar Molecules by Semiempirical Quantum Methods: Comparison Between DFT and GFN2 on Crystalline Ice. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (5) ![In: Computational Science and Its Applications - ICCSA 2021 - 21st International Conference, Cagliari, Italy, September 13-16, 2021, Proceedings, Part V, pp. 632-645, 2021, Springer, 978-3-030-86975-5. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Raphael J. L. Townshend, Martin Vögele, Patricia Suriana, Alexander Derry, Alexander S. Powers, Yianni Laloudakis, Sidhika Balachandar, Bowen Jing, Brandon M. Anderson, Stephan Eismann, Risi Kondor, Russ B. Altman, Ron O. Dror |
ATOM3D: Tasks on Molecules in Three Dimensions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
NeurIPS Datasets and Benchmarks ![In: Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks 1, NeurIPS Datasets and Benchmarks 2021, December 2021, virtual., 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Johannes Gasteiger, Florian Becker, Stephan Günnemann |
GemNet: Universal Directional Graph Neural Networks for Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
NeurIPS ![In: Advances in Neural Information Processing Systems 34: Annual Conference on Neural Information Processing Systems 2021, NeurIPS 2021, December 6-14, 2021, virtual., pp. 6790-6802, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Megan Stanley, John Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin H. S. Segler, Nadine Schneider, Marc Brockschmidt |
FS-Mol: A Few-Shot Learning Dataset of Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
NeurIPS Datasets and Benchmarks ![In: Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks 1, NeurIPS Datasets and Benchmarks 2021, December 2021, virtual., 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Benan Bardak, Mehmet Tan |
DeepGREP: A deep convolutional neural network for predicting gene-regulating effects of small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CIBCB ![In: IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology, CIBCB 2021, Melbourne, Australia, October 13-15, 2021, pp. 1-8, 2021, IEEE, 978-1-6654-0112-8. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Tim Cofala, Thomas Teusch, Oliver Kramer 0001 |
Spatial Generation of Molecules with Transformers. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IJCNN ![In: International Joint Conference on Neural Networks, IJCNN 2021, Shenzhen, China, July 18-22, 2021, pp. 1-7, 2021, IEEE, 978-1-6654-3900-8. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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12 | Enzo Di Fabrizio |
Nanostructures, Few Molecules Detection and Imaging. ![Search on Bibsonomy](Pics/bibsonomy.png) |
PHOTOPTICS ![In: Proceedings of the 9th International Conference on Photonics, Optics and Laser Technology, PHOTOPTICS 2021, Online Streaming, February 11-13, 2021., pp. 9, 2021, SCITEPRESS, 978-989-758-492-3. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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12 | Hisham Forrière |
Microscopie par Localisation de Molécules Individuelles en Profondeur Utilisant la Technologie soSPIM et l'Optique Adaptative. (Single Molecule Localization Microscopy in Depth Using soSPIM and Adaptive Optics). ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2021 |
RDF |
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12 | Damien Olivier-Jimenez |
Étude de la diversité chimique des lichens par LC-MSⁿ : acquisition et optimisation du traitement des données métabolomiques. (Study of the chemical diversity of lichens in a metabolomics context : production of appropriate databases, dereplication and prediction of molecules in LC-MSⁿ analyses). ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2021 |
RDF |
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12 | Marine Cabillic |
Caractérisation de l'organisation et du trafic de paires récepteur/anticorps thérapeutiques par microscopie de localisation de molécules uniques couplée au criblage à haut débit. (Characterization of therapeutic antibody/receptor pairs nanoscale organization & trafficking by quantitative single molecule localization microscopy combined with high content screening). ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2021 |
RDF |
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12 | Jan-Grimo Sobez |
Formal Representation and Exploration of Inorganic Molecules with Graph-Theoretical Means. ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2021 |
RDF |
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12 | Andrew C. Brown, Gregory S. J. Armstrong, Jakub Benda, Daniel D. A. Clarke, Jack Wragg, Kathryn R. Hamilton, Zdenek Masín, Jimena D. Gorfinkiel, Hugo W. van der Hart |
RMT: R-matrix with time-dependence. Solving the semi-relativistic, time-dependent Schrödinger equation for general, multielectron atoms and molecules in intense, ultrashort, arbitrarily polarized laser pulses. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 250, pp. 107062, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Alexander Semenov, Bikramaditya Mandal, Dmitri Babikov |
MQCT: User-ready program for calculations of inelastic scattering of two molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 252, pp. 107155, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX 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: Triatomic molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 247, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Zdenek Masín, Jakub Benda, Jimena D. Gorfinkiel, Alex G. Harvey, Jonathan Tennyson |
UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 249, pp. 107092, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Matteo Colombo, Markus Knauff |
Editors' Review and Introduction: Levels of Explanation in Cognitive Science: From Molecules to Culture. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Top. Cogn. Sci. ![In: Top. Cogn. Sci. 12(4), pp. 1224-1240, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Yutaka Okaie, Tadashi Nakano |
Mobile Molecular Communication Through Multiple Measurements of the Concentration of Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Access ![In: IEEE Access 8, pp. 179606-179615, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Yanli Gong, Hai Jiang, Yunfei Bai, Zijian Wu, Bei Peng 0002, Xuan Weng |
Numerical Studies of Electrokinetically Controlled Concentration of Diluted DNA Molecules in a T-Shaped Microchannel. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Access ![In: IEEE Access 8, pp. 5601-5610, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Dinesh Dhankhar, Runze Li, Anushka Nagpal, Jie Chen 0067, Thomas C. Cesario, Peter Rentzepis |
Extending Human Vision to Infrared and Ultraviolet Light: A Study Using Micro-Particles and Fluorescent Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Access ![In: IEEE Access 8, pp. 73890-73897, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Ali Hosseingholipourasl, Sharifah Hafizah Syed Ariffin, Seyed Saeid Rahimian Koloor, Michal Petru, Afiq Hamzah |
Analytical Prediction of Highly Sensitive CNT-FET-Based Sensor Performance for Detection of Gas Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Access ![In: IEEE Access 8, pp. 12655-12661, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Dae-Hwan Ahn, Chiyoung Park, Jong-Won Song |
Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(13), pp. 1261-1270, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Anmol Kumar, Ozge Yoluk, Alexander D. MacKerell Jr. |
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(9), pp. 958-970, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Stefano Borocci, Felice Grandinetti, Nico Sanna, Paola Antoniotti, Francesca Nunzi |
Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(10), pp. 1000-1011, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar |
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(8), pp. 790-799, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Kevin M. Lefrancois-Gagnon, Robert C. Mawhinney |
Toward universal substituent constants: Model chemistry sensitivity of descriptors from the quantum theory of atoms in molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(29), pp. 2485-2503, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Yutaro Sugiura, Haruya Suzuki, Takuma Otomo, Takaaki Miyazaki, Toshiyuki Takayanagi, Masanori Tachikawa |
Positron-electron correlation-polarization potential model for positron binding in polyatomic molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(17), pp. 1576-1585, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Dario Vassetti, Bartolomeo Civalleri, Frédéric Labat |
Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(15), pp. 1464-1479, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Zahra Ghalami, Vanik Ghoulipour, Ali Reza Khanchi |
Adsorption and sequential thermal release of F2, Cl2, and Br2 molecules by a porous organic cage material (CC3-R): Molecular dynamics and grand-canonical Monte Carlo simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(9), pp. 949-957, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Adam A. E. Fouda, Nicholas A. Besley |
Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(11), pp. 1081-1090, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Aleksei A. Anisimov, Ivan Ananyev |
Interatomic exchange-correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(25), pp. 2213-2222, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Hiromi Mutsuro-Aoki, Kokoro Hamachi, Ryodai Kurihara, Koji Tamura |
Aminoacylation of short hairpin RNAs through kissing-loop interactions indicates evolutionary trend of RNA molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Biosyst. ![In: Biosyst. 197, pp. 104206, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Shujie Fan, Bogdan I. Iorga, Oliver Beckstein |
Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(5), pp. 543-560, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Henry E. Webel, Talia B. Kimber, Silke Radetzki, Martin Neuenschwander, Marc Nazaré, Andrea Volkamer |
Revealing cytotoxic substructures in molecules using deep learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(7), pp. 731-746, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Davy Guan, Raymond Lui, Slade Matthews |
LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(5), pp. 511-522, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Ye Ding, You Xu, Cheng Qian, Jinfeng Chen, Jian Zhu, Houhou Huang, Yi Shi, Jing Huang 0004 |
Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(4), pp. 421-435, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Evrim Arslan, Basak Koca Findik, Viktorya Aviyente |
A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(4), pp. 463-470, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Rohanah Hussain, Tamás Jávorfi, Charlotte S. Hughes, Harini Sriram, Rajamani Lashminarayanan, Giuliano Siligardi |
Diamond B23 CD Imaging of Thin Films of Chiral Materials or Achiral Polymers Coated with Chiral Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 12(11), pp. 1847, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Giuseppe Mazzeo 0003, Sergio Abbate, Stefan E. Boiadjiev, David A. Lightner, Giovanna Longhi |
Vibrational Circular Dichroism Detects Symmetry Breaking due to Conformational Mobility in C2-Symmetry Chiral Molecules and Provides Further Insight into Inter-Chromophoric Interactions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 12(11), pp. 1752, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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12 | Shotaro Hayashi |
Elastic Organic Crystals of π-Conjugated Molecules: New Concept for Materials Chemistry. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 12(12), pp. 2022, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Jiansheng Wu, Yi Sun, Wallace K. B. Chan, Yanxiang Zhu, Wenyong Zhu, Wanqing Huang, Haifeng Hu 0004, Shancheng Yan, Tao Pang, Xiaoyan Ke, Fei Li |
Homologous G Protein-Coupled Receptors Boost the Modeling and Interpretation of Bioactivities of Ligand Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(3), pp. 1865-1875, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Tobias Hüfner-Wulsdorf, Gerhard Klebe |
Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(3), pp. 1818-1832, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Maho Nakata, Tomomi Shimazaki, Masatomo Hashimoto, Toshiyuki Maeda |
PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(12), pp. 5891-5899, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Jan-Grimo Sobez, Markus Reiher |
Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(8), pp. 3884-3900, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Suqing Zheng, Jun Xiong, Yibing Wang, Guang Liang, Yong Xu, Fu Lin |
Quantitative Prediction of Hemolytic Toxicity for Small Molecules and Their Potential Hemolytic Fragments by Machine Learning and Recursive Fragmentation Methods. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(6), pp. 3231-3245, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Wenhao Gao 0001, Connor W. Coley |
The Synthesizability of Molecules Proposed by Generative Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(12), pp. 5714-5723, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | John W. Vant, Shae-Lynn J. Lahey, Kalyanashis Jana, Mrinal Shekhar, Daipayan Sarkar, Barbara H. Munk, Ulrich Kleinekathöfer, Sumit Mittal, Christopher N. Rowley, Abhishek Singharoy |
Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(5), pp. 2591-2604, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Yunqi Shao, Matti Hellström, Pavlin D. Mitev, Lisanne Knijff, Chao Zhang 0067 |
PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(3), pp. 1184-1193, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Paul C. D. Hawkins, Stanislaw Wlodek |
Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(7), pp. 3518-3533, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Obaidur Rahaman, Alessio Gagliardi |
Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(12), pp. 5971-5983, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Sohvi Luukkonen, Luc Belloni, Daniel Borgis, Maximilien Levesque |
Predicting Hydration Free Energies of the FreeSolv Database of Drug-like Molecules with Molecular Density Functional Theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(7), pp. 3558-3565, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Anuj Gahlawat, Navneet Kumar, Rajender Kumar, Hardeep Sandhu, Inder Pal Singh, Saranjit Singh, Anders Sjöstedt, Prabha Garg |
Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(12), pp. 5781-5793, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Ya Chen 0002, Neann Mathai, Johannes Kirchmair |
Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(6), pp. 2858-2875, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Vinicius M. Alves, Stephen J. Capuzzi, Rodolpho C. Braga, Daniel Robert Korn, Joshua E. Hochuli, Kyle H. Bowler, Adam Yasgar, Ganesha Rai, Anton Simeonov, Eugene N. Muratov, Alexey V. Zakharov, Alexander Tropsha |
SCAM Detective: Accurate Predictor of Small, Colloidally Aggregating Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(8), pp. 4056-4063, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Jean-Rémy Marchand, Tim Knehans, Amedeo Caflisch, Andreas Vitalis |
An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(10), pp. 5188-5202, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Congcong Gong, Chuanli Hou, Maojin Yao, Jiaoyan Ren |
New Discoveries in Hybrid Orbitals to Characterize Molecules and Predict Biomolecular Interactions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(1), pp. 17-21, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Francois Berenger, Yoshihiro Yamanishi |
Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability Domain Included. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(9), pp. 4376-4387, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Kaifu Gao, Duc Duy Nguyen, Meihua Tu, Guo-Wei Wei 0001 |
Generative Network Complex for the Automated Generation of Drug-like Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(12), pp. 5682-5698, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Michal Ciesla |
Effective modelling of adsorption monolayers built of complex molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Phys. ![In: J. Comput. Phys. 401, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Fu Chen, Le Yuan, Shaozhen Ding, Yu Tian 0006, Qian-Nan Hu |
Data-driven rational biosynthesis design: from molecules to cell factories. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 21(4), pp. 1238-1248, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Eduardo Mayol, Adrián García-Recio, Johanna K. S. Tiemann, Peter W. Hildebrand, Ramon Guixà-González, Mireia Olivella, Arnau Cordomí |
HomolWat: a web server tool to incorporate 'homologous' water molecules into GPCR structures. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Nucleic Acids Res. ![In: Nucleic Acids Res. 48(Webserver-Issue), pp. W54-W59, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Guillaume Fraux, Rose K. Cersonsky, Michele Ceriotti |
Chemiscope: interactive structure-property explorer for materials and molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Open Source Softw. ![In: J. Open Source Softw. 5(51), pp. 2117, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Godwin Woo, Michael Fernández, Michael Hsing, Nathan A. Lack, Ayse Derya Cavga, Artem Cherkasov |
DeepCOP: deep learning-based approach to predict gene regulating effects of small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 36(3), pp. 813-818, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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12 | Riccardo Delli Ponti, Alexandros Armaos, Andrea Vandelli, Gian Gaetano Tartaglia |
CROSSalive: a web server for predicting the in vivo structure of RNA molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 36(3), pp. 940-941, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
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