Search results for "molecules"

Hits ?▲	Authors	Title	Venue	Year	Link
12	Ren Kong, Guangbo Yang, Rui Xue, Ming Liu, Feng Wang, Jianping Hu, Xiaoqiang Guo, Shan Chang	COVID-19 Docking Server: a meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19.	Bioinform.	2020	DBLP DOI BibTeX RDF
12	Marcelo Depólo Polêto, Bruno Iochins Grisci, Márcio Dorn, Hugo Verli	ConfID: an analytical method for conformational characterization of small molecules using molecular dynamics trajectories.	Bioinform.	2020	DBLP DOI BibTeX RDF
12	Antonino Lauria, Salvatore Mannino, Carla Gentile, Giuseppe Mannino, Annamaria Martorana, Daniele Peri	DRUDIT: web-based DRUgs DIscovery Tools to design small molecules as modulators of biological targets.	Bioinform.	2020	DBLP DOI BibTeX RDF
12	Robin Winter, Joren Retel, Frank Noé, Djork-Arné Clevert, Andreas Steffen	grünifai: interactive multiparameter optimization of molecules in a continuous vector space.	Bioinform.	2020	DBLP DOI BibTeX RDF
12	Somesh Mohapatra, Tzuhsiung Yang, Rafael Gómez-Bombarelli	Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks.	Nat. Mach. Intell.	2020	DBLP DOI BibTeX RDF
12	Donglei Yang, Chunyang Zhou, Fei Gao, Pengfei Wang, Yonggang Ke	DNA-Guided Assembly of Molecules, Materials, and Cells.	Adv. Intell. Syst.	2020	DBLP DOI BibTeX RDF
12	Alexander V. Nemukhin, Bella L. Grigorenko, Igor V. Polyakov, Sofya V. Lushchekina	Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules.	Supercomput. Front. Innov.	2020	DBLP DOI BibTeX RDF
12	Vadim M. Volokhov, Elena S. Amosova, Alexander V. Volokhov, Tatiana S. Zyubina, David B. Lempert, Leonid S. Yanovskiy, Ilya D. Fateev	Computer Design of Structure of Molecules of High-Energy Tetrazines. Calculation of Thermochemical Properties.	Supercomput. Front. Innov.	2020	DBLP DOI BibTeX RDF
12	Mustafa Alper Akkas	Detailed Analysis of Water Vapor with All Isotopologues, Air Gas Mixtures and Air Molecules at Terahertz Range.	Wirel. Pers. Commun.	2020	DBLP DOI BibTeX RDF
12	Martine Castellà-Ventura, Alain Moissette, Emile Kassab	DFT Study of Si/Al Ratio and Confinement Effects on the Energetics and Vibrational Properties of some Aza-Aromatic Molecules Adsorbed on H-ZSM-5 Zeolite.	Comput.	2020	DBLP DOI BibTeX RDF
12	Kyle Stevens, Thien Tran-Duc, Ngamta Thamwattana, James M. Hill	Modeling Interactions between Graphene and Heterogeneous Molecules.	Comput.	2020	DBLP DOI BibTeX RDF
12	Jun Zhang, Yaqiang Zhou, Yao-Kun Lei, Yi Isaac Yang, Yi Qin Gao	Molecular CT: Unifying Geometry and Representation Learning for Molecules at Different Scales.	CoRR	2020	DBLP BibTeX RDF
12	Mohammadamin Tavakoli, Pierre Baldi	Continuous Representation of Molecules Using Graph Variational Autoencoder.	CoRR	2020	DBLP BibTeX RDF
12	Ehsan Kabir, Syed Mohammad Ashab Uddin, Sayeed Shafayet Chowdhury	Optimization of Surface Plasmon Resonance Biosensor for Analysis of Lipid Molecules.	CoRR	2020	DBLP BibTeX RDF
12	Akshay Subramanian, Utkarsh Saha, Tejasvini Sharma, Naveen K. Tailor, Soumitra Satapathi	Inverse Design of Potential Singlet Fission Molecules using a Transfer Learning Based Approach.	CoRR	2020	DBLP BibTeX RDF
12	Sebastiano Boscarino, Seung-Yeon Cho, Giovanni Russo 0001, Seok-Bae Yun	Convergence estimates of a semi-Lagrangian scheme for the ellipsoidal BGK model for polyatomic molecules.	CoRR	2020	DBLP BibTeX RDF
12	Brighter Agyemang, Wei-Ping Wu, Daniel Addo, Michael Y. Kpiebaareh, Ebenezer Nanor, Charles Roland Haruna	Deep Inverse Reinforcement Learning for Structural Evolution of Small Molecules.	CoRR	2020	DBLP BibTeX RDF
12	Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley, Klavs F. Jensen, William H. Green Jr., Connor W. Coley	Message Passing Networks for Molecules with Tetrahedral Chirality.	CoRR	2020	DBLP BibTeX RDF
12	Johannes Klicpera, Shankari Giri, Johannes T. Margraf, Stephan Günnemann	Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules.	CoRR	2020	DBLP BibTeX RDF
12	Romit Maulik, Rajeev Surendran Array, Prasanna Balaprakash	Site-specific graph neural network for predicting protonation energy of oxygenate molecules.	CoRR	2020	DBLP BibTeX RDF
12	Raphael J. L. Townshend, Martin Vögele, Patricia Suriana, Alexander Derry, Alexander S. Powers, Yianni Laloudakis, Sidhika Balachandar, Brandon M. Anderson, Stephan Eismann, Risi Kondor, Russ B. Altman, Ron O. Dror	ATOM3D: Tasks On Molecules in Three Dimensions.	CoRR	2020	DBLP BibTeX RDF
12	Seiji Takeda, Toshiyuki Hama, Hsiang-Han Hsu, Toshiyuki Yamane, Koji Masuda, Victoria A. Piunova, Dmitry Zubarev, Jed Pitera, Daniel P. Sanders, Daiju Nakano	AI-driven Inverse Design System for Organic Molecules.	CoRR	2020	DBLP BibTeX RDF
12	Pengyong Li, Jun Wang 0123, Yixuan Qiao, Hao Chen, Yihuan Yu, Xiaojun Yao, Peng Gao, Guotong Xie, Sen Song	Learn molecular representations from large-scale unlabeled molecules for drug discovery.	CoRR	2020	DBLP BibTeX RDF
12	Tobiasz Cieplinski, Tomasz Danel, Sabina Podlewska, Stanislaw Jastrzebski	We should at least be able to Design Molecules that Dock Well.	CoRR	2020	DBLP BibTeX RDF
12	Marcel F. Langer, Alex Goeßmann, Matthias Rupp	Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning.	CoRR	2020	DBLP BibTeX RDF
12	Gustav Sourek, Filip Zelezný, Ondrej Kuzelka	Learning with Molecules beyond Graph Neural Networks.	CoRR	2020	DBLP BibTeX RDF
12	Samuel C. Hoffman, Vijil Chenthamarakshan, Kahini Wadhawan, Pin-Yu Chen, Payel Das	Optimizing Molecules using Efficient Queries from Property Evaluations.	CoRR	2020	DBLP BibTeX RDF
12		Generate Novel Molecules With Target Properties Using Conditional Generative Models.	CoRR	2020	DBLP BibTeX RDF
12	Wengong Jin, Regina Barzilay, Tommi S. Jaakkola	Composing Molecules with Multiple Property Constraints.	CoRR	2020	DBLP BibTeX RDF
12	Wenhao Gao 0001, Connor W. Coley	The Synthesizability of Molecules Proposed by Generative Models.	CoRR	2020	DBLP BibTeX RDF
12	Eleni Pitsillou, Julia Liang, Chris Karagiannis, Katherine Ververis, Kevion K. Darmawan, Ken Ng, Andrew Hung, Tom C. Karagiannis	Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay.	Comput. Biol. Chem.	2020	DBLP DOI BibTeX RDF
12	Akash Ghosh, Gourisankar Roymahapatra, Debarati Paul, Santi M. Mandal	Theoretical analysis of bacterial efflux pumps inhibitors: Strategies in-search of competent molecules and develop next.	Comput. Biol. Chem.	2020	DBLP DOI BibTeX RDF
12	Andrea Bernini, Silvia Galderisi, Ottavia Spiga, Chukwudi Onyekachi Amarabom, Annalisa Santucci	Transient pockets as mediators of gas molecules routes inside proteins: The case study of dioxygen pathway in homogentisate 1, 2-dioxygenase and its implication in Alkaptonuria development.	Comput. Biol. Chem.	2020	DBLP DOI BibTeX RDF
12	Zhaowen Yan, Sen-Yue Lou	Soliton molecules in Sharma-Tasso-Olver-Burgers equation.	Appl. Math. Lett.	2020	DBLP DOI BibTeX RDF
12	Zhao Zhang, Xiangyu Yang, Biao Li	Soliton molecules and novel smooth positons for the complex modified KdV equation.	Appl. Math. Lett.	2020	DBLP DOI BibTeX RDF
12	Rongxin Xia, Sabre Kais	Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules.	Entropy	2020	DBLP DOI BibTeX RDF
12	Marcin Buchowiecki	On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner-Kirkwood Corrected Partition Functions of Diatomic Molecules.	Entropy	2020	DBLP DOI BibTeX RDF
12	Romina Rega, Martina Mugnano, Emilia Oleandro, Volodymyr Tkachenko, Danila del Giudice, Gianluca Bagnato, Pietro Ferraro, Simonetta Grilli, Sebastiano Gangemi	Detecting Collagen Molecules at Picogram Level through Electric Field-Induced Accumulation.	Sensors	2020	DBLP DOI BibTeX RDF
12	Jack Freeland, Lihua Zhang, Shih-Ting Wang, Mason Ruiz, Yong Wang 0039	Bent DNA Bows as Sensing Amplifiers for Detecting DNA-Interacting Salts and Molecules.	Sensors	2020	DBLP DOI BibTeX RDF
12	Andrew Bogard, Gamid Abatchev, Zoe Hutchinson, Jason Ward, Pangaea W. Finn, Fulton McKinney, Daniel Fologea	Lysenin Channels as Sensors for Ions and Molecules.	Sensors	2020	DBLP DOI BibTeX RDF
12	Coryandar Gilvary, Jamal Elkhader, Neel Madhukar, Claire Henchcliffe, Marcus D. Goncalves, Olivier Elemento	A machine learning and network framework to discover new indications for small molecules.	PLoS Comput. Biol.	2020	DBLP DOI BibTeX RDF
12	Ryan E. Pavlovicz, Hahnbeom Park, Frank DiMaio	Efficient consideration of coordinated water molecules improves computational protein-protein and protein-ligand docking discrimination.	PLoS Comput. Biol.	2020	DBLP DOI BibTeX RDF
12	Zhaowen Yan, Sen-Yue Lou	Special types of solitons and breather molecules for a (2+1)-dimensional fifth-order KdV equation.	Commun. Nonlinear Sci. Numer. Simul.	2020	DBLP DOI BibTeX RDF
12	Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker	COVER: conformational oversampling as data augmentation for molecules.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
12	Pranav Shah, Vishal B. Siramshetty, Alexey V. Zakharov, Noel Southall, Xin Xu, Dac-Trung Nguyen	Predicting liver cytosol stability of small molecules.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
12	Yash Khemchandani, Stephen O'Hagan, Soumitra Samanta, Neil Swainston, Timothy J. Roberts, Danushka Bollegala, Douglas B. Kell	DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
12	Jie Xu	Classifying Local Anisotropy Formed by Rigid Molecules: Symmetries and Tensors.	SIAM J. Appl. Math.	2020	DBLP DOI BibTeX RDF
12	Diptendu Mohan Kar, Indrajit Ray, Jenna Gallegos, Jean Peccoud, Indrakshi Ray	Synthesizing DNA molecules with identity-based digital signatures to prevent malicious tampering and enabling source attribution.	J. Comput. Secur.	2020	DBLP DOI BibTeX RDF
12	Eitan Rosen, Yoel Shkolnisky	Common Lines Ab Initio Reconstruction of D2-Symmetric Molecules in Cryo-Electron Microscopy.	SIAM J. Imaging Sci.	2020	DBLP DOI BibTeX RDF
12	Milad R. Vahid, Bernard Hanzon, Raimund J. Ober	Fisher Information Matrix for Single Molecules with Stochastic Trajectories.	SIAM J. Imaging Sci.	2020	DBLP DOI BibTeX RDF
12	Heidi Fleischer, Kerstin Thurow	Compound-oriented Measurement Processes: Elements, Molecules, Structures.	I2MTC	2020	DBLP DOI BibTeX RDF
12	Todor Petkov, Stanislav Popov, Milen Todorov, Stanimir Surchev, Guy De Tré, Maciej Krawczak	Application of Virtual Reality as a Tool for Structural Analysis of Molecules - Steroids, Pharmaceuticals and Pesticides.	BioInfoMed	2020	DBLP DOI BibTeX RDF
12	Fenfen Xie, Lu Wang 0024, Shoude Zhang, Lei Zhang 0103, Xiaoying Wang 0002	Research on Key Molecules of Cold and Hot Properties Chinese Herbal Medicine Based on Improved Atomic Association Rules Algorithm and Hierarchical Clustering Algorithm.	DSIT	2020	DBLP DOI BibTeX RDF
12	George Lacey, Annika Marie Schoene, Nina Dethlefs, Alexander P. Turner	Improving the Transparency of Deep Neural Networks using Artificial Epigenetic Molecules.	IJCCI	2020	DBLP DOI BibTeX RDF
12	Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar	Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules.	AAAI	2020	DBLP DOI BibTeX RDF
12	Xu Zhao, Haixiang Liu, Xiaoyi Wang, Cong Zhao, Izhar, Benzhong Tang, Yi-Kuen Lee	A Highly Robust Silicon Nano-pillar Chip for Electroporation Chip for Delivering Molecules to HeLa Cells.	NEMS	2020	DBLP DOI BibTeX RDF
12	Mohammadamin Tavakoli, Pierre Baldi	Continuous Representation of Molecules using Graph Variational Autoencoder.	AAAI Spring Symposium: MLPS	2020	DBLP BibTeX RDF
12	Tao Song 0001, Yue Zhong, Mao Ding, Renteng Zhao, Qingyu Tian, Zhenzhen Du, Dayan Liu, Jiali Liu, Yufeng Deng	Repositioning Molecules of Chinese Medicine to Targets of SARS-Cov-2 by Deep Learning Method.	BIBM	2020	DBLP DOI BibTeX RDF
12	Berta Martínez-Bachs, Stefano Ferrero, Albert Rimola	Binding Energies of N-Bearing Astrochemically-Relevant Molecules on Water Interstellar Ice Models. A Computational Study.	ICCSA (3)	2020	DBLP DOI BibTeX RDF
12	Vadim M. Volokhov, Tatyana S. Zyubina, Alexander V. Volokhov, Elena S. Amosova, Dmitry Varlamov, David B. Lempert, Leonid S. Yanovskiy	Predictive Quantum-Chemical Design of Molecules of High-Energy Heterocyclic Compounds.	RuSCDays	2020	DBLP DOI BibTeX RDF
12	Annemarie Pucci	Infrared Signatures of Interactions between Molecules and Free Charge Carriers in Nanostructures.	PHOTOPTICS	2020	DBLP BibTeX RDF
12	Tina Khazaee, Chris J. D. Norley, Hristo N. Nikolov, Steven I. Pollmann, David W. Holdsworth	Micro-CT imaging technique to characterize diffusion of small-molecules.	Medical Imaging: Biomedical Applications in Molecular, Structural, and Functional Imaging	2020	DBLP DOI BibTeX RDF
12	Ksenia Korovina, Sailun Xu, Kirthevasan Kandasamy, Willie Neiswanger, Barnabás Póczos, Jeff Schneider 0001, Eric P. Xing	ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations.	AISTATS	2020	DBLP BibTeX RDF
12	Rui Su	Probing weakly bound long-range Rydberg molecules by quantum beating experiments in rubidium vapor		2020	RDF
12	Annika Stuke	Machine learning for spectroscopic properties of organic molecules.		2020	RDF
12	Jaspreet Kaur Dhanjal, Vidhi Malik, Navaneethan Radhakrishnan, Moolchand Sigar, Anjani Kumari, Durai Sundar	Computational Protein Engineering Approaches for Effective Design of New Molecules.	Encyclopedia of Bioinformatics and Computational Biology (3)	2019	DBLP DOI BibTeX RDF
12	Jeremy M. Hutson, C. Ruth Le Sueur	bound and field: Programs for calculating bound states of interacting pairs of atoms and molecules.	Comput. Phys. Commun.	2019	DBLP DOI BibTeX RDF
12	Dab Brill, Jason B. Giles, Ian S. Haworth, Aiichiro Nakano	WaterAlignment: Identification of displaced water molecules in molecular docking using Jonker and Volgenant shortest path augmentation for linear assignment.	Comput. Phys. Commun.	2019	DBLP DOI BibTeX RDF
12	Vishan Kumar Gupta, Prashant Singh Rana	Toxicity prediction of small drug molecules of aryl hydrocarbon receptor using a proposed ensemble model.	Turkish J. Electr. Eng. Comput. Sci.	2019	DBLP DOI BibTeX RDF
12	Martin S. Engler, Bertrand Caron, Lourens E. Veen, Daan P. Geerke, Alan E. Mark, Gunnar W. Klau	Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach.	Algorithms Mol. Biol.	2019	DBLP DOI BibTeX RDF
12	Suning Liang, Feipeng Wang, Zhengyong Huang, Weigen Chen, Youyuan Wang, Jian Li	Significantly Improved Electrical Breakdown Strength of Natural Ester Liquid Dielectrics by Doping Ultraviolet Absorbing Molecules.	IEEE Access	2019	DBLP DOI BibTeX RDF
12	Lisa Warczinski, Robert Franke, Volker Staemmler	ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Giorgia Beata, Gianpaolo Perego, Bartolomeo Civalleri	CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Saeedreza Emamian, Tian Lu, Holger Kruse, Hamidreza Emamian	Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Jonathan Campeggio, Antonino Polimeno, Mirco Zerbetto	DiTe2: Calculating the diffusion tensor for flexible molecules.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Vivek Gavane, Shruti Koulgi, Vinod Jani, Mallikarjunachari V. N. Uppuladinne, Uddhavesh Sonavane, Rajendra Joshi	TANGO: A high through-put conformation generation and semiempirical method-based optimization tool for ligand molecules.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Chui-Peng Kong, Xin Gao, Ran Jia, Hong-Xing Zhang	Investigating detailed mechanism of hydrogen molecules adsorbing on single-wall carbon nanotubes using fitted force field parameters containing carbon-carbon interactions.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Detlev Conrad Mielczarek, Chourouk Nait Saidi, Patrice Paricaud, Laurent Catoire	Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Roberto Cammi	The Role of Computational Chemistry in the Experimental Determination of the Dipole Moment of Molecules in Solution.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Antonia Freibert, Johannes M. Dieterich, Bernd Hartke	Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
12	Naoki Matsuda, Hirotaka Okabe, Ayako Omura, Miki Nakano, Koji Miyake, Toshihiko Nagamura, Hideki Kawai	In situ Observation of Capturing BTB Molecules from Aqueous Solutions with Hydrophobic DNA Nano-Film.	IEICE Trans. Electron.	2019	DBLP DOI BibTeX RDF
12	Yuya Tanaka, Takahiro Makino, Hisao Ishii	Influence of Polarity of Polarization Charge Induced by Spontaneous Orientation of Polar Molecules on Electron Injection in Organic Semiconductor Devices.	IEICE Trans. Electron.	2019	DBLP DOI BibTeX RDF
12	Gabriele Macari, Daniele Toti, Fabio Polticelli	Computational methods and tools for binding site recognition between proteins and small molecules: from classical geometrical approaches to modern machine learning strategies.	J. Comput. Aided Mol. Des.	2019	DBLP DOI BibTeX RDF
12	Eva Nittinger, Paul Gibbons, Charles Eigenbrot, Doug R. Davies, Brigitte Maurer, Christine L. Yu, James R. Kiefer, Andreas Kuglstatter, Jeremy Murray, Daniel F. Ortwine, Yong Tang, Vickie Tsui	Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.	J. Comput. Aided Mol. Des.	2019	DBLP DOI BibTeX RDF
12	Ahmed Halilu, Tammar Hussein Ali, Putla Sudarsanam, Suresh K. Bhargava	Synthesis of Fuel Grade Molecules from Hydroprocessing of Biomass-Derived Compounds Catalyzed by Magnetic Fe(NiFe)O4-SiO2 Nanoparticles.	Symmetry	2019	DBLP DOI BibTeX RDF
12	Przemyslaw Czelen, Beata Szefler	The Immobilization of ChEMBL474807 Molecules Using Different Classes of Nanostructures.	Symmetry	2019	DBLP DOI BibTeX RDF
12	Valerii A. Pavlov, Yaroslav V. Shushenachev, Sergey G. Zlotin	Сhiral and Racemic Fields Concept for Understanding of the Homochirality Origin, Asymmetric Catalysis, Chiral Superstructure Formation from Achiral Molecules, and B-Z DNA Conformational Transition.	Symmetry	2019	DBLP DOI BibTeX RDF
12	Nozomu Suzuki, Yutaka Itabashi	Possible Roles of Amphiphilic Molecules in the Origin of Biological Homochirality.	Symmetry	2019	DBLP DOI BibTeX RDF
12	Lorentz Jäntschi	The Eigenproblem Translated for Alignment of Molecules.	Symmetry	2019	DBLP DOI BibTeX RDF
12	Surekha Patil, Shivakumar B. Madagi	Application of machine learning techniques towards classification of drug molecules specific to peptide deformylase against Helicobacter pylori.	Int. J. Bioinform. Res. Appl.	2019	DBLP DOI BibTeX RDF
12	Mark Z. Griffiths, Wataru Shinoda	tSPICA: Temperature- and Pressure-Dependent Coarse-Grained Force Field for Organic Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Dmitry V. Zankov, Timur I. Madzhidov, Asima I. Rakhimbekova, Timur Gimadiev, Ramil I. Nugmanov, Marina A. Kazymova, Igor I. Baskin, Alexandre Varnek	Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Jacob D. Bowman, William H. Coldren, Steffen Lindert	Mechanism of Cardiac Troponin C Calcium Sensitivity Modulation by Small Molecules Illuminated by Umbrella Sampling Simulations.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Andrei L. Lomize, Jacob M. Hage, Kevin Schnitzer, Konstantin Golobokov, Mitchell B. Lafaive, Alexander C. Forsyth, Irina D. Pogozheva	PerMM: A Web Tool and Database for Analysis of Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Jamie R. Nuñez, Sean M. Colby, Dennis G. Thomas, Malak M. Tfaily, Nikola Tolic, Elin M. Ulrich, Jon R. Sobus, Thomas O. Metz, Justin G. Teeguarden, Ryan S. Renslow	Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Marco Foscato, Vishwesh Venkatraman, Vidar R. Jensen	DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Jianing Lu, Xuben Hou, Cheng Wang, Yingkai Zhang	Incorporating Explicit Water Molecules and Ligand Conformation Stability in Machine-Learning Scoring Functions.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Lennard Böselt, Dominik Sidler, Tobias Kittelmann, Jürgen Stohner, Daniel Zindel, Trixie Wagner, Sereina Riniker	Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment Algorithm.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Michal Chojecki, Dorota Rutkowska-Zbik, Tatiana Korona	Dimerization Behavior of Methyl Chlorophyllide a as the Model of Chlorophyll a in the Presence of Water Molecules - Theoretical Study.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Goar Sánchez-Sanz, Cristina Trujillo	Cyclohexane-Based Scaffold Molecules Acting as Anion Transport, Anionophores, via Noncovalent Interactions.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF