OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Information and Modeling is 56. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-04-01 to 2025-04-01.)

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
Microscopic Heterogeneity Driven by Molecular Aggregation and Water Dynamics in Aqueous Osmolyte Solutions	139
Issue Publication Information	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
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry	60
Issue Publication Information	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
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
Quantifying Functional-Group-like Structural Fragments in Molecules and Its Applications in Drug Design	56