as [ASAP] What Will Computational Modeling Approaches Have to Say in the Era of Atomistic Cryo-EM Data? By feedproxy.google.com Published On :: Mon, 24 Feb 2020 05:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00123 Full Article
as [ASAP] Need for Cross-Validation of Single Particle Cryo-EM By feedproxy.google.com Published On :: Wed, 26 Feb 2020 05:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01121 Full Article
as [ASAP] Combining Docking Pose Rank and Structure with Deep Learning Improves Protein–Ligand Binding Mode Prediction over a Baseline Docking Approach By feedproxy.google.com Published On :: Tue, 03 Mar 2020 05:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b00927 Full Article
as [ASAP] Donepezil Inhibits Acetylcholinesterase via Multiple Binding Modes at Room Temperature By feedproxy.google.com Published On :: Thu, 05 Mar 2020 05:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01073 Full Article
as [ASAP] What Could Go Wrong? A Practical Guide to Single-Particle Cryo-EM: From Biochemistry to Atomic Models By feedproxy.google.com Published On :: Mon, 09 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01178 Full Article
as [ASAP] Structural Biology in the Multi-Omics Era By feedproxy.google.com Published On :: Tue, 10 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01164 Full Article
as [ASAP] Will Cryo-Electron Microscopy Shift the Current Paradigm in Protein Structure Prediction? By feedproxy.google.com Published On :: Wed, 18 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00177 Full Article
as [ASAP] Correction of Missing-Wedge Artifacts in Filamentous Tomograms by Template-Based Constrained Deconvolution By feedproxy.google.com Published On :: Thu, 19 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01111 Full Article
as [ASAP] Retrospect and Prospect of Single Particle Cryo-Electron Microscopy: The Class of Integral Membrane Proteins as an Example By feedproxy.google.com Published On :: Fri, 20 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01015 Full Article
as [ASAP] Modeling of a 14 kDa RUVBL2-Binding Domain with Medium Resolution Cryo-EM Density By feedproxy.google.com Published On :: Fri, 20 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01095 Full Article
as [ASAP] Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities By feedproxy.google.com Published On :: Fri, 20 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00024 Full Article
as [ASAP] MAINMASTseg: Automated Map Segmentation Method for Cryo-EM Density Maps with Symmetry By feedproxy.google.com Published On :: Mon, 30 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01110 Full Article
as [ASAP] Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials By feedproxy.google.com Published On :: Mon, 30 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01167 Full Article
as [ASAP] Simulation-Based Methods for Model Building and Refinement in Cryoelectron Microscopy By feedproxy.google.com Published On :: Tue, 31 Mar 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00087 Full Article
as [ASAP] Propagation of Conformational Coordinates Across Angular Space in Mapping the Continuum of States from Cryo-EM Data by Manifold Embedding By feedproxy.google.com Published On :: Thu, 02 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01115 Full Article
as [ASAP] Cylindrical Similarity Measurement for Helices in Medium-Resolution Cryo-Electron Microscopy Density Maps By feedproxy.google.com Published On :: Tue, 07 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00010 Full Article
as [ASAP] Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation By feedproxy.google.com Published On :: Thu, 09 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01197 Full Article
as [ASAP] Live Analysis and Reconstruction of Single-Particle Cryo-Electron Microscopy Data with CryoFLARE By feedproxy.google.com Published On :: Fri, 10 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01102 Full Article
as [ASAP] Exploring Conformational Space with Thermal Fluctuations Obtained by Normal-Mode Analysis By feedproxy.google.com Published On :: Mon, 13 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01136 Full Article
as [ASAP] The Synthesizability of Molecules Proposed by Generative Models By feedproxy.google.com Published On :: Fri, 17 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00174 Full Article
as [ASAP] Molecular Perception for Visualization and Computation: The Proxima Library By feedproxy.google.com Published On :: Mon, 20 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00076 Full Article
as [ASAP] Structure- and Ligand-Based Virtual Screening on DUD-E<sup>+</sup>: Performance Dependence on Approximations to the Binding Pocket By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00115 Full Article
as [ASAP] Mechanism-Based Rational Discovery and <italic toggle="yes">In Vitro</italic> Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01133 Full Article
as [ASAP] Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method By feedproxy.google.com Published On :: Tue, 21 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00334 Full Article
as [ASAP] Discovery of Ubiquitin-Specific Protease 7 (USP7) Inhibitors with Novel Scaffold Structures by Virtual Screening, Molecular Dynamics Simulation, and Biological Evaluation By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00154 Full Article
as [ASAP] LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00155 Full Article
as [ASAP] Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability Domain <italic toggle="yes">Included</italic> By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01075 Full Article
as [ASAP] Update to Our Reader, Reviewer, and Author Communities—April 2020 By feedproxy.google.com Published On :: Thu, 23 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00399 Full Article
as [ASAP] Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b00975 Full Article
as [ASAP] Context Aware Data-Driven Retrosynthetic Analysis By feedproxy.google.com Published On :: Fri, 24 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01141 Full Article
as [ASAP] Prototype Selection Method Based on the Rivality and Reliability Indexes for the Improvement of the Classification Models and External Predictions By feedproxy.google.com Published On :: Sun, 26 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00176 Full Article
as [ASAP] Nanomaterial Synthesis Insights from Machine Learning of Scientific Articles by Extracting, Structuring, and Visualizing Knowledge By feedproxy.google.com Published On :: Wed, 29 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00199 Full Article
as [ASAP] Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00065 Full Article
as [ASAP] Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00113 Full Article
as [ASAP] A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19 By feedproxy.google.com Published On :: Fri, 01 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00319 Full Article
as [ASAP] Aligning the Symmetry of the Type III Secretion System Needle Complex By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00088 Full Article
as [ASAP] Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00179 Full Article
as [ASAP] Understanding the Contributions of Microscopic Heat Transfer to Thermal Conductivities of Liquid Aldehydes and Ketones by Molecular Dynamics Simulation By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00184 Full Article
as [ASAP] Deep Dive into Machine Learning Models for Protein Engineering By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00073 Full Article
as [ASAP] Accelerated Protein Folding Using Greedy-Proximal A* By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01194 Full Article
as [ASAP] Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00161 Full Article
as [ASAP] Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01161 Full Article
as [ASAP] Matched Molecular Series Analysis for ADME Property Prediction By feedproxy.google.com Published On :: Tue, 05 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00269 Full Article
as [ASAP] BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity By feedproxy.google.com Published On :: Wed, 06 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01058 Full Article
as [ASAP] Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach By feedproxy.google.com Published On :: Thu, 07 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b00968 Full Article
as [ASAP] Computational Insights into Molecular Activation and Positive Cooperative Mechanisms of FFAR1 Modulators By feedproxy.google.com Published On :: Fri, 08 May 2020 04:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.0c00030 Full Article
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