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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 | Kevin M. Lefrancois-Gagnon, Robert C. Mawhinney |
Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(4), pp. 265-278, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Miroslaw Jablonski |
The physical nature of the ultrashort spike-ring interaction in iron maiden molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(18), pp. 1206-1220, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Steve Scheiner |
Maximal occupation by bases of π-hole bands surrounding linear molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(5), pp. 319-330, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Feven Alemu Korsaye, Aurélien de la Lande, Ilaria Ciofini |
Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(22), pp. 1464-1473, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Rohit Modee, Siddhartha Laghuvarapu, U. Deva Priyakumar |
Benchmark study on deep neural network potentials for small organic molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(5), pp. 308-318, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Aneta Leskourová, Michal H. Kolár |
The effect of off-center σ-hole on the atom-centered partial charges in halogenated molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(12), pp. 864-869, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Nikolai Andreadi, Dmitry V. Zankov, Kirill Karpov, Artem Mitrofanov |
Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(21), pp. 1434-1441, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Alan J. X. Guo, Hao Qi |
Using Artificial Neural Networks to Model Errors in Biochemical Manipulation of DNA Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE ACM Trans. Comput. Biol. Bioinform. ![In: IEEE ACM Trans. Comput. Biol. Bioinform. 19(5), pp. 3060-3067, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Hamid Hadipour, Chengyou Liu, Rebecca L. Davis, Silvia T. Cardona, Pingzhao Hu |
Deep clustering of small molecules at large-scale via variational autoencoder embedding and K-means. ![Search on Bibsonomy](Pics/bibsonomy.png) |
BMC Bioinform. ![In: BMC Bioinform. 23-S(4), pp. 132, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Eryk Kropiwnicki, Alexander Lachmann, Daniel J. B. Clarke, Zhuorui Xie, Kathleen M. Jagodnik, Avi Ma'ayan |
DrugShot: querying biomedical search terms to retrieve prioritized lists of small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
BMC Bioinform. ![In: BMC Bioinform. 23(1), pp. 76, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Iryna Andrusenko, Joseph Hitchen, Enrico Mugnaioli, Jason Potticary, Simon R. Hall, Mauro Gemmi |
Two New Organic Co-Crystals Based on Acetamidophenol Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 14(3), pp. 431, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Alaa Adawy |
Functional Chirality: From Small Molecules to Supramolecular Assemblies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 14(2), pp. 292, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Guglielmo M. Tino |
Identical Particles Exchange Symmetry and the Electric Dipole Moment in Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 14(11), pp. 2397, November 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Ekaterina M. Lorits, Elena A. Gubar, Alexander S. Novikov 0002 |
Design of the Algorithm for Packaging of Water Molecules in a Fixed Volume. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 14(11), pp. 2453, November 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Po-Yu Tsai, Federico Palazzetti |
Orientation of Chiral Molecules by External Electric Fields: Focus on Photodissociation Dynamics. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 14(10), pp. 2152, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Kamil Wojtkowiak, Aneta Jezierska, Jaroslaw J. Panek |
Interactions between Artificial Channel Protein, Water Molecules, and Ions Based on Theoretical Approaches. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 14(4), pp. 691, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Angela Patti |
Chiral Molecules: Properties, Synthesis and Analysis. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 14(3), pp. 579, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | William Bains, Janusz Jurand Petkowski, Zhuchang Zhan, Sara Seager |
A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Data ![In: Data 7(3), pp. 33, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Yaoxi Chen, Quan Chen, Haiyan Liu |
DEPACT and PACMatch: A Workflow of Designing De Novo Protein Pockets to Bind Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(4), pp. 971-985, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Chuan Li, Chenghui Wang, Ming Sun, Yan Zeng, Yuan Yuan, Qiaolin Gou, Guangchuan Wang, Yanzhi Guo, Xuemei Pu |
Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(20), pp. 4873-4887, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Alexander von Wedelstedt, Gunther Goebel, Grit Kalies |
MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal-Organic Frameworks. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(5), pp. 1154-1159, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Amit Kumar, Harish Vashisth |
Role of Mutations in Differential Recognition of Viral RNA Molecules by Peptides. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(14), pp. 3381-3390, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Salomé Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emília P. Barros, Philippe H. Hünenberger, Sereina Riniker |
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(12), pp. 3043-3056, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Rabindranath Paul, Siddhartha Bera, Madhusmita Devi, Sandip Paul |
Inhibition of Aβ16-22 Peptide Aggregation by Small Molecules and Their Permeation through POPC Lipid Bilayer: Insight from Molecular Dynamics Simulation Study. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(21), pp. 5193-5207, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Saba Iftkhar, Alex G. C. de Sá, João P. L. Velloso, Raghad Al-Jarf, Douglas E. V. Pires, David B. Ascher |
cardioToxCSM: A Web Server for Predicting Cardiotoxicity of Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(20), pp. 4827-4836, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Eugene Raush, Ruben Abagyan, Maxim Totrov |
Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(23), pp. 5896-5906, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Xiu Li, Shiying Zhou, Xubo Lin |
Molecular View on the Impact of DHA Molecules on the Physical Properties of a Model Cell Membrane. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(10), pp. 2421-2431, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Timur Gimadiev, Ramil I. Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur I. Madzhidov, Pavel Sidorov, Alexandre Varnek |
CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(9), pp. 2015-2020, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Anu R. Melge, Shraddha Parate, Keechilat Pavithran, Manzoor Koyakutty, C. Gopi Mohan |
Discovery of Anticancer Hybrid Molecules by Supervised Machine Learning Models and in Vitro Validation in Drug Resistant Chronic Myeloid Leukemia Cells. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(4), pp. 1126-1146, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Denis N. Prada Gori, Manuel A. Llanos, Carolina L. Bellera, Alan Talevi, Lucas N. Alberca |
iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(12), pp. 2987-2998, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Kazuma Kaitoh, Yoshihiro Yamanishi |
Scaffold-Retained Structure Generator to Exhaustively Create Molecules in an Arbitrary Chemical Space. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(9), pp. 2212-2225, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
12 | Qingqing Jia, Yifan Ni, Ziteng Liu, Xu Gu, Ziyi Cui, Mengting Fan, Qiang Zhu, Yi Wang, Jing Ma |
Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep Learning-Derived Polarity Characters and Experimental Tests. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(20), pp. 4928-4936, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Nabeel Ahmad, Anamika Singh, Akshita Gupta, Pradeep Pant, Tej P. Singh, Sujata Sharma, Pradeep Sharma |
Discovery of the Lead Molecules Targeting the First Step of the Histidine Biosynthesis Pathway of Acinetobacter baumannii. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(7), pp. 1744-1759, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Xiaoyang Qu, Lina Dong, Jinyan Zhang, Yubing Si, Binju Wang |
Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(18), pp. 4369-4379, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Suqing Zheng, Lei Wang, Jun Xiong, Guang Liang, Yong Xu, Fu Lin |
Consensus Prediction of Human Gut Microbiota-Mediated Metabolism Susceptibility for Small Molecules by Machine Learning, Structural Alerts, and Dietary Compounds-Based Average Similarity Methods. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(4), pp. 1078-1099, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | |
Retraction of "Challenges in Predicting Aqueous Solubility of Organic Molecules Using the COSMO-RS Model". ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(3), pp. 751, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI 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) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(4), pp. 801-816, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | She Zhang, Jeffrey P. Thompson, Junchao Xia, Anthony T. Bogetti, Forrest York, A. Geoffrey Skillman, Lillian T. Chong, David N. LeBard |
Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(8), pp. 1891-1904, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | |
Machine learning reveals how complex molecules bind to catalyst surfaces. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Nat. Comput. Sci. ![In: Nat. Comput. Sci. 2(8), pp. 477-478, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Hirofumi Tanaka, Saman Azhari, Yuki Usami, Deep Banerjee, Takumi Kotooka, Oradee Srikimkaew, Thien-Tan Dang, S. Murazoe, Rikuto Oyabu, Kouki Kimizuka, Masaya Hakoshima |
In-materio computing in random networks of carbon nanotubes complexed with chemically dynamic molecules: a review. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Neuromorph. Comput. Eng. ![In: Neuromorph. Comput. Eng. 2(2), pp. 22002, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Ettayapuram Ramaprasad Azhagiya Singam, Martyn T. Smith, David McCoy, Alan E. Hubbard, Michele A. La Merrill, Kathleen A. Durkin |
Predicting the binding of small molecules to nuclear receptors using machine learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 23(3), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Xin An, Xi Chen, Daiyao Yi, Hongyang Li, Yuanfang Guan |
Representation of molecules for drug response prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 23(1), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Jinsong Shao, Qineng Gong, Zeyu Yin, Wenjie Pan, Sanjeevi Pandiyan, Li Wang |
S2DV: converting SMILES to a drug vector for predicting the activity of anti-HBV small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 23(2), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Victor H. Chávez, Jonathan Nafziger, Adam Wasserman |
pyCADMium: Chemical Atoms in Diatomic Molecules. A prolate spheroidal Python module for embedding calculations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Open Source Softw. ![In: J. Open Source Softw. 7(78), pp. 4459, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter |
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 38(21), pp. 4951-4952, October 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Francesco P. Panei, Rachel Torchet, Hervé Ménager, Paraskevi Gkeka, Massimiliano Bonomi |
HARIBOSS: a curated database of RNA-small molecules structures to aid rational drug design. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 38(17), pp. 4185-4193, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI 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) |
Bioinform. ![In: Bioinform. 38(10), pp. 2826-2831, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Eric Bach 0002, Emma Schymanski, Juho Rousu |
Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Nat. Mac. Intell. ![In: Nat. Mac. Intell. 4(12), pp. 1224-1237, December 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Samuel C. Hoffman, Vijil Chenthamarakshan, Kahini Wadhawan, Pin-Yu Chen, Payel Das |
Optimizing molecules using efficient queries from property evaluations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Nat. Mach. Intell. ![In: Nat. Mach. Intell. 4(1), pp. 21-31, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi |
Quantification of the Properties of Organic Molecules Using Core-Loss Spectra as Neural Network Descriptors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Adv. Intell. Syst. ![In: Adv. Intell. Syst. 4(1), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi |
Quantification of the Properties of Organic Molecules Using Core-Loss Spectra as Neural Network Descriptors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Adv. Intell. Syst. ![In: Adv. Intell. Syst. 4(1), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Faisal Saeed |
Machine learning methods for predicting the biological activities of molecules in high diverse databases. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Int. J. Inf. Commun. Technol. ![In: Int. J. Inf. Commun. Technol. 21(2), pp. 170-180, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Yifei Wang, Shiyang Chen, Guobin Chen, Ethan Shurberg, Hang Liu 0001, Pengyu Hong |
Motif-based Graph Representation Learning with Application to Chemical Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2208.04529, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Yang Zhong, Hongyu Yu, Mao Su, Xingao Gong, Hongjun Xiang |
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2210.16190, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Christopher Gaul, Santiago Cuesta-López |
Machine Learning for Screening Large Organic Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2211.15415, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Peter K. Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland |
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2209.10702, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Keir Adams, Connor W. Coley |
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2210.04893, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | He Zhang, Sizhen Li, Liang Zhang, David H. Mathews, Liang Huang 0001 |
LinearCoFold and LinearCoPartition: Linear-Time Algorithms for Secondary Structure Prediction of Interacting RNA molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2210.14982, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Lai Wei 0008, Nihang Fu, Yuqi Song, Qian Wang, Jianjun Hu |
Probabilistic Generative Transformer Language models for Generative Design of Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2209.09406, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Jacob M. Clary, Eric B. Jones, Derek Vigil-Fowler, Christopher Chang, Peter A. Graf |
Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2208.07411, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Adam Arany, Jaak Simm, Martijn Oldenhof, Yves Moreau |
SparseChem: Fast and accurate machine learning model for small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2203.04676, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Luana P. Queiroz, Carine M. Rebello, Erbet Almeida Costa, Vinícius V. Santana, Bruno C. L. Rodrigues, Alírio E. Rodrigues, Ana M. Ribeiro, Idelfonso B. R. Nogueira |
A new Reinforcement Learning framework to discover natural flavor molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2209.05859, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Hyun Park, Ruijie Zhu, E. A. Huerta, Santanu Chaudhuri, Emad Tajkhorshid, Donny Cooper |
End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2212.11317, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Miguel Garcia-Ortegon, Andreas Bender 0002, Sergio Bacallado |
Conditional Neural Processes for Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2210.09211, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Qi Zhang, Chang Liu, Stephen Wu 0001, Ryo Yoshida |
Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2204.01847, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Jong Youl Choi, Pei Zhang, Kshitij Mehta, Andrew E. Blanchard, Massimiliano Lupo Pasini |
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2207.11333, 2022. 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) |
CoRR ![In: CoRR abs/2209.12946, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Haitao Lin, Yufei Huang, Meng Liu 0014, Xuanjing Li, Shuiwang Ji, Stan Z. Li |
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2211.11214, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Gregory Schwing, Luigi Leonardo Palese, Ariel Fernández, Loren Schwiebert, Domenico L. Gatti |
Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2206.04683, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Seongok Ryu, Sumin Lee |
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2210.07145, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Meng Wang, Chuqi Lei, Jianxin Wang 0001, Yaohang Li, Min Li 0007 |
TripHLApan: predicting HLA molecules binding peptides based on triple coding matrix and transfer learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2208.04314, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX 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) |
CoRR ![In: CoRR abs/2203.09577, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Kehan Wu, Yingce Xia, Yang Fan, Pan Deng, Haiguang Liu, Lijun Wu, Shufang Xie 0003, Tong Wang 0014, Tao Qin 0001, Tie-Yan Liu |
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2209.06158, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Meng Liu, Youzhi Luo, Kanji Uchino, Koji Maruhashi, Shuiwang Ji |
Generating 3D Molecules for Target Protein Binding. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2204.09410, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | David Pekker, Chungwen Liang, Sankha Pattanayak, Swagatam Mukhopadhyay |
Machine Learning 1- and 2-electron reduced density matrices of polymeric molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2208.04976, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Yuyang Wang 0005, Zijie Li, Amir Barati Farimani |
Graph Neural Networks for Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2209.05582, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Shuo Zhang 0010, Yang Liu, Lei Xie 0006 |
Efficient and Accurate Physics-aware Multiplex Graph Neural Networks for 3D Small Molecules and Macromolecule Complexes. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2206.02789, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Carl Edwards, Tuan Manh Lai, Kevin Ros, Garrett Honke, Heng Ji |
Translation between Molecules and Natural Language. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2204.11817, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Mohammed Alser, Joël Lindegger, Can Firtina, Nour Almadhoun, Haiyu Mao, Gagandeep Singh 0002, Juan Gómez-Luna, Onur Mutlu |
Going From Molecules to Genomic Variations to Scientific Discovery: Intelligent Algorithms and Architectures for Intelligent Genome Analysis. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2205.07957, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Mosé Casalegno, Guido Sello |
Modelling the transport mechanism of organic molecules into cell membranes: The role of organic solvents. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Chem. ![In: Comput. Biol. Chem. 98, pp. 107663, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Seung Ah Lee, Ingmar H. Riedel-Kruse |
Micro-HBI: Human-Biology Interaction With Living Cells, Viruses, and Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Frontiers Comput. Sci. ![In: Frontiers Comput. Sci. 4, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | T. V. Koshlan, K. G. Kulikov |
Analysis to determine the effect of mutations on binding to small chemical molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Bioinform. Comput. Biol. ![In: J. Bioinform. Comput. Biol. 20(2), pp. 2240003:1-2240003:19, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Eshika Jaiswal, Christoph Globisch, Alok Jain |
Knowledge-driven design and optimization of potent symmetric anticancer molecules: A case study on PKM2 activators. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 151(Part), pp. 106313, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Muhammad Hassam, Jawwad A. Shamsi, Ajmal Khan, Ahmed Al-Harrasi, Reaz Uddin 0002 |
Prediction of inhibitory activities of small molecules against Pantothenate synthetase from Mycobacterium tuberculosis using Machine Learning models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 145, pp. 105453, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Halima Hajji, Marwa Alaqarbeh, Tahar Lakhlifi, Mohammed Aziz Ajana, Nada Alsakhen, Mohammed Bouachrine |
Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 150, pp. 106209, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Amin Mahdavi Meymand, Mohammad Zounemat-Kermani |
Homonuclear Molecules Optimization (HMO) meta-heuristic algorithm. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Knowl. Based Syst. ![In: Knowl. Based Syst. 258, pp. 110032, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Vasily V. Grinev, Mikalai M. Yatskou, Victor V. Skakun, Maryna K. Chepeleva, Petr V. Nazarov |
ORFhunteR: An accurate approach to the automatic identification and annotation of open reading frames in human mRNA molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Softw. Impacts ![In: Softw. Impacts 12, pp. 100268, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Davide Spalvieri, Anne-Marine Mauviel, Matthieu Lambert, Nicolas Férey, Sophie Sacquin-Mora, Matthieu Chavent, Marc Baaden |
Design - a new way to look at old molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Integr. Bioinform. ![In: J. Integr. Bioinform. 19(2), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Yuki Watanabe, Hirohito Nihonyanagi, Rika Numano, Takayuki Shibata, Kazunori Takashima, Hirofumi Kurita |
Influence of Electroporation Medium on Delivery of Cell-Impermeable Small Molecules by Electrical Short-Circuiting via an Aqueous Droplet in Dielectric Oil: A Comparison of Different Fluorescent Tracers. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Sensors ![In: Sensors 22(7), pp. 2494, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Margarita Parra, Salvador Gil, Pablo Gaviña, Ana M. Costero |
Mesoporous Silica Nanoparticles in Chemical Detection: From Small Species to Large Bio-Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Sensors ![In: Sensors 22(1), pp. 261, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Laura Pigani, Cristina Rioli, Barbara Zanfrognini, Juan José García-Guzmán, José María Palacios-Santander, Laura María Cubillana-Aguilera |
Fast Analysis of Caffeic Acid-Related Molecules in Instant Coffee by Reusable Sonogel-Carbon Electrodes. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Sensors ![In: Sensors 22(21), pp. 8448, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Inbal Mizrahi, Robijn Bruinsma, Joseph Rudnick |
Packaging contests between viral RNA molecules and kinetic selectivity. ![Search on Bibsonomy](Pics/bibsonomy.png) |
PLoS Comput. Biol. ![In: PLoS Comput. Biol. 18(4), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Moustafa Abdalla, Mohamed Abdalla |
A general framework for predicting the transcriptomic consequences of non-coding variation and small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
PLoS Comput. Biol. ![In: PLoS Comput. Biol. 18(4), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Navid Mohammad Mirzaei, Navid Changizi, Alireza Asadpoure, Sumeyye Su, Dilruba Sofia, Zuzana Tatarova, Ioannis K. Zervantonakis, Young Hwan Chang, Leili Shahriyari |
Investigating key cell types and molecules dynamics in PyMT mice model of breast cancer through a mathematical model. ![Search on Bibsonomy](Pics/bibsonomy.png) |
PLoS Comput. Biol. ![In: PLoS Comput. Biol. 18(3), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Nannan Lv, Lin Huang |
Breather-soliton molecules and breather-positons for the extended complex modified KdV equation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Commun. Nonlinear Sci. Numer. Simul. ![In: Commun. Nonlinear Sci. Numer. Simul. 107, pp. 106148, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Eitan Margulis, Yuli Slavutsky, Tatjana Lang, Maik Behrens, Yuval Benjamini, Masha Y. Niv |
BitterMatch: recommendation systems for matching molecules with bitter taste receptors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 14(1), pp. 45, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Mengting Huang, Chaofeng Lou, Zengrui Wu, Weihua Li 0005, Philip W. Lee, Yun Tang 0001, Guixia Liu |
In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 14(1), pp. 46, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Doha Naga, Wolfgang Muster, Eunice Musvasva, Gerhard F. Ecker |
Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 14(1), pp. 27, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Min Wei, Xudong Zhang, Xiaolin Pan, Bo Wang, Changge Ji, Yifei Qi, John Z. H. Zhang |
HobPre: accurate prediction of human oral bioavailability for small molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 14(1), pp. 1, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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12 | Jong Youl Choi, Pei Zhang, Kshitij Mehta, Andrew E. Blanchard, Massimiliano Lupo Pasini |
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 14(1), pp. 70, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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