当前期刊：
Journal of Chemical Information and Modeling
Go to
current issue
加入关注
本刊介绍/投稿指南
样式： 排序： IF: - GO 导出 标记为已读
Go to
current issue
加入关注
本刊介绍/投稿指南
样式： 排序： IF: - GO 导出 标记为已读
-
Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-20 Souvik Banerjee, Shalini Yadav, Sourav Banerjee, Sayo O. Fakayode, Jyothi Parvathareddy, Walter Reichard, Surekha Surendranathan, Foyez Mahmud, Ryan Whatcott, Joshua Thammathong, Bernd Meibohm, Duane D. Miller, Colleen B. Jonsson, Kshatresh Dutta Dubey
-
Advancing Women in Chemistry J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-20 Zoe Cournia, Thereza A. Soares, Habibah A. Wahab, Rommie E. Amaro
Chemistry has often been termed as the central science because of its role in connecting physical, life, and applied sciences. Its role working on challenges in climate change, energy, food, health and water, and developing innovative technologies ranging from drugs, water purification systems to batteries, novel materials, and solar cells for energy applications is widely recognized. The advent of
-
Structural Insights into the Human Mitochondrial Pyruvate Carrier Complexes J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-19 Liang Xu, Clyde F. Phelix, Liao Y. Chen
-
Benchmarking Machine Learning Models for Polymer Informatics: An Example of Glass Transition Temperature J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-18 Lei Tao, Vikas Varshney, Ying Li
-
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-15 Joel Ricci-Lopez, Sergio A. Aguila, Michael K. Gilson, Carlos A. Brizuela
-
Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-15 Carlos Ramírez-Palacios, Hein J. Wijma, Sebastian Thallmair, Siewert J. Marrink, Dick B. Janssen
-
Extracting Dynamical Correlations and Identifying Key Residues for Allosteric Communication in Proteins by correlationplus J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-15 Mustafa Tekpinar, Bertrand Neron, Marc Delarue
-
Human Estrogen Receptor α Antagonists. Part 1: 3-D QSAR-Driven Rational Design of Innovative Coumarin-Related Antiestrogens as Breast Cancer Suppressants through Structure-Based and Ligand-Based Studies J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-14 Nezrina Mihović, Nevena Tomašević, Sanja Matić, Marina M. Mitrović, Danijela A. Kostić, Manuela Sabatino, Lorenzo Antonini, Rino Ragno, Milan Mladenović
-
Identification of Novel CD39 Inhibitors Based on Virtual Screening and Enzymatic Assays J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-14 Yunshuo Zhao, Xiaotong Chen, Zhe Ding, Chuanjie He, Guanfei Gao, Sifan Lyu, Yanfeng Gao, Jiangfeng Du
-
Hydrolysis Mechanism of the Linkers by Matrix Metalloproteinase-9 Using QM/MM Calculations J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-14 Binbin Chen, Zhengzhong Kang, En Zheng, Yingchun Liu, James W. Gauld, Qi Wang
-
Structure–Function Analysis of Resistance to Bamlanivimab by SARS-CoV-2 Variants Kappa, Delta, and Lambda J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-14 Shufeng Liu, Tien Huynh, Charles B. Stauft, Tony T. Wang, Binquan Luan
-
Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-12 Rebecca M. Twidale, Philip Hinchliffe, James Spencer, Adrian J. Mulholland
-
Correction to “PySHS: Python Open Source Software for Second Harmonic Scattering” J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-12 Lotfi Boudjema, Hanna Aarrass, Marwa Assaf, Marie Morille, Gaelle Martin-Gassin, Pierre-Marie Gassin
To avoid confusion with the definition of the transformation matrix T(φ, θ, ψ) presented in eq 8 of the original manuscript, the “ZYZ” convention (1) for the Euler matrix has been used in version V2 of the PySHS software. (2) Equation 8 is substituted withThus, Figure 2 is revised. Figure 2. Definition of the angles (φ, θ, ψ) and (φj′, θj′, ψj′), which describe the orientation of the scattered object
-
Explainable Molecular Sets: Using Information Theory to Generate Meaningful Descriptions of Groups of Molecules J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-12 Adam C. Mater, Michelle L. Coote
-
Navigating Chemical Space by Interfacing Generative Artificial Intelligence and Molecular Docking J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-11 Ziqiao Xu, Orrette R. Wauchope, Aaron T. Frank
-
RealVS: Toward Enhancing the Precision of Top Hits in Ligand-Based Virtual Screening of Drug Leads from Large Compound Databases J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-07 Yueming Yin, Haifeng Hu, Zhen Yang, Huajian Xu, Jiansheng Wu
-
5-HT2 Receptor Subfamily and the Halogen Bond Promise J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-07 Angélica Fierro, Douglas J. Matthies, Bruce K. Cassels, Pablo Jaque, Gerald Zapata-Torres
-
Non-Canonical Interaction between Calmodulin and Calcineurin Contributes to the Differential Regulation of Plant-Derived Calmodulins on Calcineurin J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-07 Bin Sun, Xuan Fang, Christopher N. Johnson, Garrett Hauck, Yongjun Kou, Jonathan P. Davis, Peter M. Kekenes-Huskey
-
CATBOSS: Cluster Analysis of Trajectories Based on Segment Splitting J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-05 Jovan Damjanovic, James M. Murphy, Yu-Shan Lin
-
Molecular Dynamics Simulations of the Aptamer Domain of Guanidinium Ion Binding Riboswitch ykkC-III: Structural Insights into the Discrimination of Cognate and Alternate Ligands J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-05 Indu Negi, Amanpreet Singh Mahmi, Preethi Seelam Prabhakar, Purshotam Sharma
-
Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile Red Derivatives with Controllable Fluorescence Wavelength and Water Solubility J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-04 Xue-hui Guo, Li-bo Yu, Xue-Li Hao, Teng-fei He, Jing-Fu Guo, Xue Wei, Wei-bo Cui, Li-ying Yu, Ze-xing Qu, Ai-min Ren
-
Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-03 Maria G. Khrenova, Fedor D. Mulashkin, Alexander V. Nemukhin
-
Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-01 Roberto Fino, Dominik Lenhart, Vishal C. Kalel, Charlotte A. Softley, Valeria Napolitano, Ryan Byrne, Wolfgang Schliebs, Maciej Dawidowski, Ralf Erdmann, Michael Sattler, Gisbert Schneider, Oliver Plettenburg, Grzegorz M. Popowicz
-
CSDB/SNFG Structure Editor: An Online Glycan Builder with 2D and 3D Structure Visualization J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-01 Andrei Y. Bochkov, Philip V. Toukach
-
Making it Rain: Cloud-Based Molecular Simulations for Everyone J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-10-01 Pablo R. Arantes, Marcelo D. Polêto, Conrado Pedebos, Rodrigo Ligabue-Braun
-
Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton’s Tyrosine Kinase J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-30 Ernest Awoonor-Williams, Christopher N. Rowley
-
Kinase Inhibitor Scaffold Hopping with Deep Learning Approaches J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-29 Lizhao Hu, Yuyao Yang, Shuangjia Zheng, Jun Xu, Ting Ran, Hongming Chen
-
Optimizing the Cosensitization Effect of SQ02 Dye on BP-2 Dye-Sensitized Solar Cells: A Computational Quantum Chemical Study J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-29 Eman Nabil, Ahmed A. Hasanein, Rua B. Alnoman, Mohamed Zakaria
-
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-29 Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green
-
AlphaFold 2: Why It Works and Its Implications for Understanding the Relationships of Protein Sequence, Structure, and Function J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-29 Jeffrey Skolnick, Mu Gao, Hongyi Zhou, Suresh Singh
-
Binding Mechanism of Neutralizing Nanobodies Targeting SARS-CoV-2 Spike Glycoprotein J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-28 Mert Golcuk, Aysima Hacisuleyman, Burak Erman, Ahmet Yildiz, Mert Gur
-
Kinematic Reconstruction of Cyclic Peptides and Protein Backbones from Partial Data J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-27 Mosavverul Hassan, Evangelos A. Coutsias
-
Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-27 Fulvio Ciriaco, Nicola Gambacorta, Domenico Alberga, Orazio Nicolotti
-
Conformational Fluctuations in GTP-Bound K-Ras: A Metadynamics Perspective with Harmonic Linear Discriminant Analysis J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-27 Xiaohui Wang
-
Defending Antiviral Cationic Amphiphilic Drugs That May Cause Drug-Induced Phospholipidosis J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-13 Thomas R. Lane, Sean Ekins
-
FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-14 Stamatia Zavitsanou, Alexandros Tsengenes, Michail Papadourakis, Giorgio Amendola, Alexios Chatzigoulas, Dimitris Dellis, Sandro Cosconati, Zoe Cournia
-
E2EDNA: Simulation Protocol for DNA Aptamers with Ligands J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-26 Michael Kilgour, Tao Liu, Brandon D. Walker, Pengyu Ren, Lena Simine
-
CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-15 Han Zhang, Seonghoon Kim, Timothy J. Giese, Tai-Sung Lee, Jumin Lee, Darrin M. York, Wonpil Im
-
SARS-CoV-2 Variants Are Selecting for Spike Protein Mutations That Increase Protein Stability J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-02 David Shorthouse, Benjamin A. Hall
-
Improving Measures of Chemical Structural Similarity Using Machine Learning on Chemical–Genetic Interactions J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-07-28 Hamid Safizadeh, Scott W. Simpkins, Justin Nelson, Sheena C. Li, Jeff S. Piotrowski, Mami Yoshimura, Yoko Yashiroda, Hiroyuki Hirano, Hiroyuki Osada, Minoru Yoshida, Charles Boone, Chad L. Myers
-
The Often-Overlooked Power of Summary Statistics in Exploratory Data Analysis: Comparison of Pattern Recognition Entropy (PRE) to Other Summary Statistics and Introduction of Divided Spectrum-PRE (DS-PRE) J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-09 Tahereh G. Avval, Behnam Moeini, Victoria Carver, Neal Fairley, Emily F. Smith, Jonas Baltrusaitis, Vincent Fernandez, Bonnie. J. Tyler, Neal Gallagher, Matthew R. Linford
-
BiasNet: A Model to Predict Ligand Bias Toward GPCR Signaling J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-16 Jason E. Sanchez, Govinda B. KC, Julian Franco, William J. Allen, Jesus David Garcia, Suman Sirimulla
-
Leveraging Transfer Learning and Chemical Principles toward Interpretable Materials Properties J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-26 Liyuan Huang, Chen Ling
-
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-13 Luis Cesar de Azevedo, Gabriel A. Pinheiro, Marcos G. Quiles, Juarez L. F. Da Silva, Ronaldo C. Prati
-
Machine Learning Models Identify Inhibitors of SARS-CoV-2 J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-13 Victor O. Gawriljuk, Phyo Phyo Kyaw Zin, Ana C. Puhl, Kimberley M. Zorn, Daniel H. Foil, Thomas R. Lane, Brett Hurst, Tatyana Almeida Tavella, Fabio Trindade Maranhão Costa, Premkumar Lakshmanane, Jean Bernatchez, Andre S. Godoy, Glaucius Oliva, Jair L. Siqueira-Neto, Peter B. Madrid, Sean Ekins
-
Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-17 Aayush Gupta, Huan-Xiang Zhou
-
Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-18 Philippe Gantzer, Benoit Creton, Carlos Nieto-Draghi
-
Predicting Rate Constants of Hydroxyl Radical Reactions with Alkanes Using Machine Learning J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-11 Junhui Lu, Huimin Zhang, Jinhui Yu, Dezun Shan, Ji Qi, Jiawen Chen, Hongwei Song, Minghui Yang
-
Toward Reducing hERG Affinities for DAT Inhibitors with a Combined Machine Learning and Molecular Modeling Approach J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-21 Kuo Hao Lee, Andrew D. Fant, Jiqing Guo, Andy Guan, Joslyn Jung, Mary Kudaibergenova, Williams E. Miranda, Therese Ku, Jianjing Cao, Soren Wacker, Henry J. Duff, Amy Hauck Newman, Sergei Y. Noskov, Lei Shi
-
ChemDataExtractor 2.0: Autopopulated Ontologies for Materials Science J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-16 Juraj Mavračić, Callum J. Court, Taketomo Isazawa, Stephen R. Elliott, Jacqueline M. Cole
-
SMINBR: An Integrated Network and Chemoinformatics Tool Specialized for Prediction of Two-Component Crystal Formation J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-26 Lulu Zheng, Bin Zhu, Zengrui Wu, Fang Liang, Minghuang Hong, Guixia Liu, Weihua Li, Guobin Ren, Yun Tang
-
TRIOMPHE: Transcriptome-Based Inference and Generation of Molecules with Desired Phenotypes by Machine Learning J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-16 Kazuma Kaitoh, Yoshihiro Yamanishi
-
Role of Stacking Interactions in the Stability of Primitive Genetics: A Quantum Chemical View J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-07 Sarabjeet Kaur, Payal Grover, Stacey D. Wetmore, Purshotam Sharma
-
Ligand Strain Energy in Large Library Docking J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-01 Shuo Gu, Matthew S. Smith, Ying Yang, John J. Irwin, Brian K. Shoichet
-
Materials Precursor Score: Modeling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-13 Steven Bennett, Filip T. Szczypiński, Lukas Turcani, Michael E. Briggs, Rebecca L. Greenaway, Kim E. Jelfs
-
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-07 Xingyi Guan, Itai Leven, Farnaz Heidar-Zadeh, Teresa Head-Gordon
-
Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12– Supramolecular Organometallic Cage J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-09-10 Gantulga Norjmaa, Pietro Vidossich, Jean-Didier Maréchal, Gregori Ujaque
-
Perturbation Free-Energy Toolkit: An Automated Alchemical Topology Builder J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-20 Drazen Petrov
-
Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-17 Bridgette J. Befort, Ryan S. DeFever, Garrett M. Tow, Alexander W. Dowling, Edward J. Maginn
-
Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Binding: GFN1-xTB Method J. Chem. Inf. Model. (IF 4.956) Pub Date : 2021-08-20 José Manuel Vicent-Luna, Sofia Apergi, Shuxia Tao
Contents have been reproduced by permission of the publishers.
全部期刊列表>>
友情链接：
京公网安备 11010802027423号