OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Computer-Aided Molecular Design is 16. 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 2022-01-01 to 2026-01-01.)

Article	Citations
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin	176
Reshaping globular dynamics of S. aureus pyruvate kinase via bond restraints to allosteric sites	72
Interconversion of the (+)-O-desmethyltramadol to the lowest-energy conformer when coupled to µ-opioid receptor: comprehensive analysis using in silico molecular modeling	44
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	28
Computational peptide discovery with a genetic programming approach	25
Integrated strategy for screening direct Keap1-Nrf2 PPI inhibitors from traditional Chinese medicine: a case study of Achyranthis bidentatae Radix	23
Comprehensive analysis of beta-lactamase genes in clinical strains of Escherichia coli and Klebsiella pneumoniae: molecular characterization, and in Silico predictions	22
QM assisted ML for 19F NMR chemical shift prediction	21
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	20
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant	20
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches	19
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	18
GADRC: a graph-based approach for drug repositioning with deep residual networks and computational feature-guided undersampling	18
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams	18
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry	18
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge	16
FastGrow: on-the-fly growing and its application to DYRK1A	16
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery	16