Search results for "molecules"

Hits ?▲	Authors	Title	Venue	Year	Link
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.	CoRR	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.	CoRR	2021	DBLP BibTeX RDF
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.	CoRR	2021	DBLP BibTeX RDF
12	Johannes Gasteiger, Florian Becker, Stephan Günnemann	GemNet: Universal Directional Graph Neural Networks for Molecules.	CoRR	2021	DBLP BibTeX RDF
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.	CoRR	2021	DBLP BibTeX RDF
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.	CoRR	2021	DBLP BibTeX RDF
12	Yan Ding, Xiaoqian Jiang, Yejin Kim	Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules.	CoRR	2021	DBLP BibTeX RDF
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.	CoRR	2021	DBLP BibTeX RDF
12	Michael Hunter Ashby, Jenna A. Bilbrey	Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks.	CoRR	2021	DBLP BibTeX RDF
12	Yibo Li, Jianfeng Pei, Luhua Lai	Learning to design drug-like molecules in three-dimensional space using deep generative models.	CoRR	2021	DBLP BibTeX RDF
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.	CoRR	2021	DBLP BibTeX RDF
12	Daniel Rothchild, Alex Tamkin, Julie Yu, Ujval Misra, Joseph Gonzalez 0001	C5T5: Controllable Generation of Organic Molecules with Transformers.	CoRR	2021	DBLP BibTeX RDF
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.	Soft Comput.	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.	J. Comput. Sci.	2021	DBLP DOI BibTeX RDF
12	Golibjon R. Berdiyorov, Hicham Hamoudi	Electronic transport through molecules containing pyrimidine units: First-principles calculations.	J. Comput. Sci.	2021	DBLP DOI BibTeX RDF
12	Claire E. Plunkett, Sean D. Lawley	Bimolecular Binding Rates for Pairs of Spherical Molecules with Small Binding Sites.	Multiscale Model. Simul.	2021	DBLP DOI BibTeX RDF
12	Timothy Szocinski, Duc Duy Nguyen, Guo-Wei Wei 0001	AweGNN: Auto-parametrized weighted element-specific graph neural networks for molecules.	Comput. Biol. Medicine	2021	DBLP DOI BibTeX RDF
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.	Comput. Biol. Medicine	2021	DBLP DOI BibTeX RDF
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.	Entropy	2021	DBLP DOI BibTeX RDF
12	Sergii D. Kaim	High-Energy Ejection of Molecules and Gas-Dust Outbursts in Coal Mines.	Entropy	2021	DBLP DOI BibTeX RDF
12	Robert Ziólkowski, Marta Jarczewska, Lukasz Górski, Elzbieta Malinowska	From Small Molecules toward Whole Cells Detection: Application of Electrochemical Aptasensors in Modern Medical Diagnostics.	Sensors	2021	DBLP DOI BibTeX RDF
12	Jingrong Gao, Shan He, Anindya Nag	Electrochemical Detection of Glucose Molecules Using Laser-Induced Graphene Sensors: A Review.	Sensors	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.	Sensors	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.	Commun. Nonlinear Sci. Numer. Simul.	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.	J. Cheminformatics	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.	J. Cheminformatics	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.	Comput. Graph. Forum	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.	Mach. Learn. Sci. Technol.	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.	Comput. J.	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.	Netw. Model. Anal. Health Informatics Bioinform.	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.		2021	DOI RDF
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.	ICCBB	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.	NEMS	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.	MobileHCI (Extended Abstracts)	2021	DBLP DOI BibTeX RDF
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.	ISDMCI	2021	DBLP DOI BibTeX RDF
12	Zhirui Liao, Xiaodi Huang, Hiroshi Mamitsuka, Shanfeng Zhu	Drug3D-DTI: Improved Drug-target Interaction Prediction by Incorporating Spatial Information of Small Molecules.	BIBM	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.	ICCSA (5)	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.	ICCSA (5)	2021	DBLP DOI BibTeX RDF
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.	NeurIPS Datasets and Benchmarks	2021	DBLP BibTeX RDF
12	Johannes Gasteiger, Florian Becker, Stephan Günnemann	GemNet: Universal Directional Graph Neural Networks for Molecules.	NeurIPS	2021	DBLP BibTeX RDF
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.	NeurIPS Datasets and Benchmarks	2021	DBLP BibTeX RDF
12	Benan Bardak, Mehmet Tan	DeepGREP: A deep convolutional neural network for predicting gene-regulating effects of small molecules.	CIBCB	2021	DBLP DOI BibTeX RDF
12	Tim Cofala, Thomas Teusch, Oliver Kramer 0001	Spatial Generation of Molecules with Transformers.	IJCNN	2021	DBLP DOI BibTeX RDF
12	Enzo Di Fabrizio	Nanostructures, Few Molecules Detection and Imaging.	PHOTOPTICS	2021	DBLP BibTeX RDF
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).		2021	RDF
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).		2021	RDF
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).		2021	RDF
12	Jan-Grimo Sobez	Formal Representation and Exploration of Inorganic Molecules with Graph-Theoretical Means.		2021	RDF
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.	Comput. Phys. Commun.	2020	DBLP DOI BibTeX RDF
12	Alexander Semenov, Bikramaditya Mandal, Dmitri Babikov	MQCT: User-ready program for calculations of inelastic scattering of two molecules.	Comput. Phys. Commun.	2020	DBLP DOI BibTeX RDF
12	Carlos M. R. Rocha, António J. C. Varandas	A general code for fitting global potential energy surfaces via CHIPR method: Triatomic molecules.	Comput. Phys. Commun.	2020	DBLP DOI BibTeX RDF
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.	Comput. Phys. Commun.	2020	DBLP DOI BibTeX RDF
12	Matteo Colombo, Markus Knauff	Editors' Review and Introduction: Levels of Explanation in Cognitive Science: From Molecules to Culture.	Top. Cogn. Sci.	2020	DBLP DOI BibTeX RDF
12	Yutaka Okaie, Tadashi Nakano	Mobile Molecular Communication Through Multiple Measurements of the Concentration of Molecules.	IEEE Access	2020	DBLP DOI BibTeX RDF
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.	IEEE Access	2020	DBLP DOI BibTeX RDF
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.	IEEE Access	2020	DBLP DOI BibTeX RDF
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.	IEEE Access	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
12	Anmol Kumar, Ozge Yoluk, Alexander D. MacKerell Jr.	FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
12	Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar	BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	Biosyst.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
12	Henry E. Webel, Talia B. Kimber, Silke Radetzki, Martin Neuenschwander, Marc Nazaré, Andrea Volkamer	Revealing cytotoxic substructures in molecules using deep learning.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
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.	Symmetry	2020	DBLP DOI BibTeX RDF
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.	Symmetry	2020	DBLP DOI BibTeX RDF
12	Shotaro Hayashi	Elastic Organic Crystals of π-Conjugated Molecules: New Concept for Materials Chemistry.	Symmetry	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Maho Nakata, Tomomi Shimazaki, Masatomo Hashimoto, Toshiyuki Maeda	PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Jan-Grimo Sobez, Markus Reiher	Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Wenhao Gao 0001, Connor W. Coley	The Synthesizability of Molecules Proposed by Generative Models.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Paul C. D. Hawkins, Stanislaw Wlodek	Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Obaidur Rahaman, Alessio Gagliardi	Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Jean-Rémy Marchand, Tim Knehans, Amedeo Caflisch, Andreas Vitalis	An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Congcong Gong, Chuanli Hou, Maojin Yao, Jiaoyan Ren	New Discoveries in Hybrid Orbitals to Characterize Molecules and Predict Biomolecular Interactions.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Francois Berenger, Yoshihiro Yamanishi	Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability Domain Included.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Kaifu Gao, Duc Duy Nguyen, Meihua Tu, Guo-Wei Wei 0001	Generative Network Complex for the Automated Generation of Drug-like Molecules.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
12	Michal Ciesla	Effective modelling of adsorption monolayers built of complex molecules.	J. Comput. Phys.	2020	DBLP DOI BibTeX RDF
12	Fu Chen, Le Yuan, Shaozhen Ding, Yu Tian 0006, Qian-Nan Hu	Data-driven rational biosynthesis design: from molecules to cell factories.	Briefings Bioinform.	2020	DBLP DOI BibTeX RDF
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.	Nucleic Acids Res.	2020	DBLP DOI BibTeX RDF
12	Guillaume Fraux, Rose K. Cersonsky, Michele Ceriotti	Chemiscope: interactive structure-property explorer for materials and molecules.	J. Open Source Softw.	2020	DBLP DOI BibTeX RDF
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.	Bioinform.	2020	DBLP DOI BibTeX RDF
12	Riccardo Delli Ponti, Alexandros Armaos, Andrea Vandelli, Gian Gaetano Tartaglia	CROSSalive: a web server for predicting the in vivo structure of RNA molecules.	Bioinform.	2020	DBLP DOI BibTeX RDF