Journal of Chemical Information and Modeling

Article	Citations
Issue Editorial Masthead	3208
ComNet: A Multiview Deep Learning Model for Predicting Drug Combination Side Effects	623
Identifying Protein-Nucleotide Binding Residues via Grouped Multi-task Learning and Pre-trained Protein Language Models	522
Peptide-Aware Chemical Language Model Successfully Predicts Membrane Diffusion of Cyclic Peptides	226
Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces	193
Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins	172
Molecular Dynamics (MD)-Derived Features for Canonical and Noncanonical Amino Acids	158
Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond	154
Issue Editorial Masthead	149
Issue Publication Information	139
Microscopic Heterogeneity Driven by Molecular Aggregation and Water Dynamics in Aqueous Osmolyte Solutions	139
Enumeration Approach to Atom-to-Atom Mapping Accelerated by Ising Computing	121
Classification Model for the Second Extracellular Loop of Class A GPCRs	112
Dynamics and Allosteric Information Pathways of Unphosphorylated c-Cbl	111
Artificial Intelligence Must Be Made More Scientific	107
Large Language Model for Automating the Analysis of Cryoprotectants	102
N-Tosyl Hydrazone Benzopyran, a New Ligand of PPARα Obtained from Mapping the Conformational Space of Its Active Site	100
Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start	99
EC2Vec: A Machine Learning Method to Embed Enzyme Commission (EC) Numbers into Vector Representations	96
Natural Language Processing Methods for the Study of Protein–Ligand Interactions	93
ProCeSa: Contrast-Enhanced Structure-Aware Network for Thermostability Prediction with Protein Language Models	89
Analysis of Binding Modes of Antigen–Antibody Complexes by Molecular Mechanics Calculation	87
Identification of Potential Aldose Reductase Inhibitors Using Convolutional Neural Network-Based in Silico Screening	86
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors	83
Discovery of Potent Covalent CRM1 Inhibitors Via a Customized Structure-Based Virtual Screening Pipeline and Bioassays	81

Predictive Models to Identify Small Molecule Activators and Inhibitors of Opioid Receptors	80
Opinion Mining by Convolutional Neural Networks for Maximizing Discoverability of Nanomaterials	79
IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method	78
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case	77
Issue Editorial Masthead	76
MolTaut: A Tool for the Rapid Generation of Favorable Tautomer in Aqueous Solution	76
De Novo Transmembrane Aggregation of Aβ10–40 Peptides in an Anionic Lipid Bilayer	76
Quaternary Structure Transitions of Human Hemoglobin: An Atomic-Level View of the Functional Intermediate States	76
Issue Editorial Masthead	75
Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors	74
Exploring Aromatic Cage Flexibility Using Cosolvent Molecular Dynamics Simulations─An In-Silico Case Study of Tudor Domains	72
Issue Publication Information	71
Issue Editorial Masthead	69
Issue Editorial Masthead	66
Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure	66
Issue Publication Information	65
ProPores2: Web Service and Stand-Alone Tool for Identifying, Manipulating, and Visualizing Pores in Protein Structures	64
Issue Publication Information	63
Issue Publication Information	62
Issue Publication Information	61
Issue Publication Information	61
Issue Publication Information	60
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry	60
Issue Publication Information	59
Issue Editorial Masthead	59
PheSA: An Open-Source Tool for Pharmacophore-Enhanced Shape Alignment	58
FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology	57
Gex2SGen: Designing Drug-like Molecules from Desired Gene Expression Signatures	57
Quantifying Functional-Group-like Structural Fragments in Molecules and Its Applications in Drug Design	56
Correction to “SolTranNet—A Machine Learning Tool for Fast Aqueous Solubility Prediction”	56
Correction to “Structural Insights into Characterizing Binding Sites in Epidermal Growth Factor Receptor Kinase Mutants”	56
Issue Editorial Masthead	55
Issue Editorial Masthead	55
Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1,2,3-Dithiazoles	55
Effect of Lithium Drug on Binding Affinities of Glycogen Synthase Kinase-3 β to Its Network Partners: A New Computational Approach	55
Issue Publication Information	53
BILN: A Human-Readable Line Notation for Complex Peptides	53
Issue Publication Information	53
Issue Publication Information	53
Issue Editorial Masthead	53
An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications	52
Misunderstandings Regarding Sampling and the Role of Statistics in AI	51
Simulation-Guided Molecular Modeling of Nisin and Lipid II Assembly and Membrane Pore Formation	51
Combining Data-Driven and Structure-Based Approaches in Designing Dual PARP1-BRD4 Inhibitors for Breast Cancer Treatment	51
Diffusion Models in De Novo Drug Design	51
Issue Publication Information	49
Issue Editorial Masthead	49
Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning	49
Issue Publication Information	49
Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules	49

Issue Editorial Masthead	49
Andrographolide: A Diterpenoid from Cymbopogon schoenanthus Identified as a New Hit Compound against Trypanosoma cruzi Using Machine Learning and Experimental Approaches	48
Search for ABO3 Type Ferroelectric Perovskites with Targeted Multi-Properties by Machine Learning Strategies	48
Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning	48
Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives	47
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach	46
All-Atom Simulations Reveal a Key Interaction Network in the HLA-E/NKG2A/CD94 Immune Complex Fine-Tuned by the Nonameric Peptide	46
Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings	46
An Uncertainty-Guided Deep Learning Method Facilitates Rapid Screening of CYP3A4 Inhibitors	46
Application of Machine Learning in Spatial Proteomics	46
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts	45
DO-GMA: An End-to-End Drug–Target Interaction Identification Framework with a Depthwise Overparameterized Convolutional Network and the Gated Multihead Attention Mechanism	45
Role of Divalent Ions in Membrane Models of Polymyxin-Sensitive and Resistant Gram-Negative Bacteria	45
Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation	44
Improved Structure-Based Histidine pKa Prediction for pH-Responsive Protein Design	44
Deciphering Protein Secondary Structures and Nucleic Acids in Cryo-EM Maps Using Deep Learning	43
An Automated Approach for Domain-Specific Knowledge Graph Generation─Graph Measures and Characterization	43
Essential Oils as Antimicrobials against Acinetobacter baumannii: Experimental and Literature Data to Definite Predictive Quantitative Composition–Activity Relationship Models Using Machine Lea	43
Leveraging the Thermodynamics of Protein Conformations in Drug Discovery	42
How Do Microbial Metabolites Interact with Their Protein Targets?	42
Exploring Binding Sites in Chagas Disease Protein TcP21 Using Integrated Mixed Solvent Molecular Dynamics Approaches	41
SURFMAP: A Software for Mapping in Two Dimensions Protein Surface Features	41
Multi-Peptide: Multimodality Leveraged Language-Graph Learning of Peptide Properties	41
Boosting the Accuracy and Chemical Space Coverage of the Detection of Small Colloidal Aggregating Molecules Using the BAD Molecule Filter	40
Benchmarking In Silico Tools for Cysteine pKa Prediction	39
The Effect of Surface Composition on the Selective Capture of Atmospheric CO2 by ZIF Nanoparticles: The Case of ZIF-8	39
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-	39
Scaffold-Hopped Compound Identification by Ligand-Based Approaches with a Prospective Affinity Test	39
In Silico Prediction of Oral Acute Rodent Toxicity Using Consensus Machine Learning	38
True Accuracy of Fast Scoring Functions to Predict High-Throughput Screening Data from Docking Poses: The Simpler the Better	38
Ordinal Confidence Level Assignments for Regression Model Predictions	38
Issue Publication Information	38
Pred-AHCP: Robust Feature Selection-Enabled Sequence-Specific Prediction of Anti-Hepatitis C Peptides via Machine Learning	38
Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors	38
Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM:QM Computations	38
Identification and Experimental Validation of NETosis-Mediated Abdominal Aortic Aneurysm Gene Signature Using Multi-omics, Machine Learning, and Mendelian Randomization	37
Network Medicine Approach Unravels Endophenotype Signature in Alzheimer’s Disease through Large-Scale Comparative Proteomics Analysis: Vascular Dysfunction as a Prime Example	37
Binding and Unbinding Pathways of Peptide Substrates on the SARS-CoV-2 3CL Protease	37
Integrated Virtual Screening Approach Identifies New CYP19A1 Inhibitors	37
Improving ΔΔG Predictions with a Multitask Convolutional Siamese Network	37
Unsupervised Machine Learning-Based Image Recognition of Raw Infrared Spectra: Toward Chemist-like Chemical Structural Classification and Beyond Numerical Data	37
Early Career Perspectives from Large Pharma, Software, and Start-up Companies	37
Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs	37
Editorial: Machine Learning in Materials Science	36
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation	36
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis	36
Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter Sensitivity	36
Density Prediction Models for Energetic Compounds Merely Using Molecular Topology	36
Targeting an Old Foe for Cancer: A Molecular Dynamics Perspective to Unravel the Specific Binding Nature of 2-Methoxy Estradiol to Human β-Tubulin Isotypes	36
Predicting Energetics Materials’ Crystalline Density from Chemical Structure by Machine Learning	36
Mechanisms of Binding of Antimicrobial Peptide PGLa to DMPC/DMPG Membrane	36
Prediction of Water Distributions and Displacement at Protein–Ligand Interfaces	35
Catalytic Mechanism of Pyridoxal 5′-Phosphate-Dependent Aminodeoxychorismate Lyase: A Computational QM/MM Study	35
G2GT: Retrosynthesis Prediction with Graph-to-Graph Attention Neural Network and Self-Training	35
Conformational Selection of α-Synuclein Tetramers at Biological Interfaces	35
I-DNAN6mA: Accurate Identification of DNA N6-Methyladenine Sites Using the Base-Pairing Map and Deep Learning	35
MHIPM: Accurate Prediction of Microbe-Host Interactions Using Multiview Features from a Heterogeneous Microbial Network	35
Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime	35
Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS	34
TIWMFLP: Two-Tier Interactive Weighted Matrix Factorization and Label Propagation Based on Similarity Matrix Fusion for Drug-Disease Association Prediction	34
Novel Molecular Representations Using Neumann-Cayley Orthogonal Gated Recurrent Unit	34
ProAffinity-GNN: A Novel Approach to Structure-Based Protein–Protein Binding Affinity Prediction via a Curated Data Set and Graph Neural Networks	33
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits	33
Chemical Space, Scaffolds, and Halogenated Compounds of CMNPD: A Comprehensive Chemoinformatic Analysis	33
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design	33
EnzyACT: A Novel Deep Learning Method to Predict the Impacts of Single and Multiple Mutations on Enzyme Activity	32
Artificial Intelligence Agents for Materials Sciences	32
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal	32
NJmat: Data-Driven Machine Learning Interface to Accelerate Material Design	32
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II	31
Can Pretrained Models Really Learn Better Molecular Representations for AI-Aided Drug Discovery?	31
Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method	31
Editorial: Editing DNA and RNA through Computations	31
Small-Molecule Adsorption Energy Predictions for High-Throughput Screening of Electrocatalysts	31
A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase	31
PLA-MoRe: A Protein–Ligand Binding Affinity Prediction Model via Comprehensive Molecular Representations	31
Dynamics Playing a Key Role in the Covalent Binding of Inhibitors to Focal Adhesion Kinase	30
Iterative Landmark-Based Umbrella Sampling (ILBUS) Protocol for Sampling of Conformational Space of Biomolecules	30
Hysteresis Elimination for an Anisotropic Liquid-Crystal Model via Molecule Design and Replica-Exchange Optimization	30
Can Protein Structure Prediction Methods Capture Alternative Conformations of Membrane Transporters?	30

Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions	30
Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides	30
Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins	30
On Quality Thresholds for the Clustering of Molecular Structures	30
Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules	30
Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape	30
Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels	30
MMSyn: A New Multimodal Deep Learning Framework for Enhanced Prediction of Synergistic Drug Combinations	30
Allosteric Boost by TAB1 on the TAK1 Kinase Favorably Sculpts the Thermodynamic Landscape of Activation	30
HSQC Spectra Simulation and Matching for Molecular Identification	30
Pliability in the m6A-Binding Region Extends Druggability of YTH Domains	29
Tree-Invent: A Novel Multipurpose Molecular Generative Model Constrained with a Topological Tree	29
Molecular Insights into the Differential Effects of Acetylation on the Aggregation of Tau Microtubule-Binding Repeats	29
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation	29
FASTDock: A Pipeline for Allosteric Drug Discovery	29
Development of New Inhibitors of HDAC1–3 Enzymes Aided by In Silico Design Strategies	29
Property Map Collective Variable as a Useful Tool for a Force Field Correction	29
Comparative Study of Receptor-, Receptor State-, and Membrane-Dependent Cholesterol Binding Sites in A2A and A1 Adenosine Receptors Using Coarse-Grained Molecular Dynamics Simula	29
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein–Cyclic Peptide Complexes	29
TFRegNCI: Interpretable Noncovalent Interaction Correction Multimodal Based on Transformer Encoder Fusion	29
Multispectroscopic and Computational Investigations on the Binding Mechanism of Dicaffeoylquinic Acids with Ovalbumin	28
Competitive Binding of Viral Nuclear Localization Signal Peptide and Inhibitor Ligands to Importin-α Nuclear Transport Protein	28
Understanding the Energy Landscape of Intrinsically Disordered Protein Ensembles	28
Translocation Mechanism of Allosteric Sodium Ions in β2-Adrenoceptor	28
Elucidating Dynamics of Adenylate Kinase from Enzyme Opening to Ligand Release	28
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field	28
Structure-Aware Multimodal Deep Learning for Drug–Protein Interaction Prediction	28
Correction to “Exploration of SARS-CoV-2 3CLpro Inhibitors by Virtual Screening Methods, FRET Detection, and CPE Assay”	28
AAp-MSMD: Amino Acid Preference Mapping on Protein–Protein Interaction Surfaces Using Mixed-Solvent Molecular Dynamics	28
FerroLigandDB: A Ferroptosis Ligand Database of Structure–Activity Relations	28
Understanding the Modulatory Role of E2012 on the γ-Secretase–Substrate Interaction	28
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search	28
Accurately Computing the Interacted Volume of Molecules over Their 3D Mesh Models	28
Streamlining NMR Chemical Shift Predictions for Intrinsically Disordered Proteins: Design of Ensembles with Dimensionality Reduction and Clustering	27
Structure–Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis	27
Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning	27
Spatially Resolved Uncertainties for Machine Learning Potentials	27
TM-search: An Efficient and Effective Tool for Protein Structure Database Search	27
Viscosities and Densities of Binary and Ternary Mixtures of Aliphatic and Polyaromatic Hydrocarbons: Pyrene +1-Methylnaphthalene + Dodecane at T = (293.15 to 343.15) K. Experiment and Modeling	27
From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials	27
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning	27
Mebendazole’s Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90	27
Identification of Potent ADCK3 Inhibitors through Structure-Based Virtual Screening	27
Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots	27
Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms	27
A λ-Dynamics Investigation of Insulin Wakayama and Other A3 Variant Binding Affinities to the Insulin Receptor	27
Is There a Functional Role for the Knotted Topology in Protein UCH-L1?	27
Structural Insights into Pseudomonas aeruginosa Exotoxin A–Elongation Factor 2 Interactions: A Molecular Dynamics Study	26
Ensemble Geometric Deep Learning of Aqueous Solubility	26
Discovery of Novel Small Molecule Inhibitors Disrupting the PCSK9-LDLR Interaction	26
ReduMixDTI: Prediction of Drug–Target Interaction with Feature Redundancy Reduction and Interpretable Attention Mechanism	26
Assessing the Binding Mode of a Splicing Modulator Stimulating Pre-mRNA Binding to the Plastic U2AF2 Splicing Factor	26
Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory	26
Introducing SpaceGA: A Search Tool to Accelerate Large Virtual Screenings of Combinatorial Libraries	26
Structural Distortion of β-Cyclodextrin Plays a Key Role in the pH-dependent Host–Guest Chemistry with Doxorubicin, Evident by the Electrochemical and Molecular Dynamics Approach	26
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach	26
Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride	26
Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors	26
Variability of the DNA Backbone Geometry in DNA–Protein Complexes: Experimental Data Analysis	26
Finding the Ion in the RNA-Stack: Can Computational Models Accurately Predict Key Functional Elements in Large Macromolecular Complexes?	26
SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications	25
ProtChat: An AI Multi-Agent for Automated Protein Analysis Leveraging GPT-4 and Protein Language Model	25
Identifying Metal Binding Sites in Proteins Using Homologous Structures, the MADE Approach	25
MD-LAIs Software: Computing Whole-Sequence and Amino Acid-Level “Embeddings” for Peptides and Proteins	25
Transferable Ring Corrections for Predicting Enthalpy of Formation of Cyclic Compounds	25
COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug–Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19	25
From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery	25
A Simple Way to Incorporate Target Structural Information in Molecular Generative Models	25
Structural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O-Methyltransferase: A Crystallographic Study and Fragment Molecular Orbital Anal	25
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments	25
Cation–π Interactions Greatly Influence Ion Transportability of the Light-Driven Sodium Pump KR2: A Molecular Dynamics Study	24
Dissecting the Effect of ALS Mutation G335D on the Early Aggregation of the TDP-43 Amyloidogenic Core Peptide: Helix-to-β-Sheet Transition and Conformational Shift	24
Kinetic Barrier to Enzyme Inhibition Is Manipulated by Dynamical Local Interactions in E. coli DHFR	24
Explainable Graph Neural Networks with Data Augmentation for Predicting pKa of C–H Acids	24
Evaluating the Use of Graph Neural Networks and Transfer Learning for Oral Bioavailability Prediction	24
Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein	24
QM/MM Modeling Aided Enzyme Engineering in Natural Products Biosynthesis	24
Predicted Adsorption Affinity for Enteric Microbial Metabolites to Metal and Carbon Nanomaterials	24
Preprocessing of Single Cell RNA Sequencing Data Using Correlated Clustering and Projection	24
Molecular Insights on the Conformational Transitions and Activity Regulation of the c-Met Kinase Induced by Ligand Binding	24
Structure-Based de Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations	24
Synthesis-Aware Generation of Structural Analogues	24
Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3	24
Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It	24
A Novel “Activation Switch” Motif Common to All Aminergic Receptors	23
Retraction of “Challenges in Predicting Aqueous Solubility of Organic Molecules Using the COSMO-RS Model”	23
MT-EpiPred: Multitask Learning for Prediction of Small-Molecule Epigenetic Modulators	23
Reparameterization of Non-Bonded Parameters for Copper Ions in Plastocyanin: An Adaptive Force Matching Study	23
GalaxyWater-wKGB: Prediction of Water Positions on Protein Structure Using wKGB Statistical Potential	23
Characterization of Hydrophilic α-Helical Hot Spots on the Protein–Protein Interaction Interfaces for the Design of α-Helix Mimetics	23
Mining Knowledge from Crystal Structures: Oxidation States of Oxygen-Coordinated Metal Atoms in Ionic and Coordination Compounds	23
Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting	23
HGMMX: Host Gut Microbiota Metabolism Xenobiotics Database	23
Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences	23
PepSeA: Peptide Sequence Alignment and Visualization Tools to Enable Lead Optimization	23