OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Computer-Aided Molecular Design is 15. 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 2022-05-01 to 2026-05-01.)

Article	Citations
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin	88
Reshaping globular dynamics of S. aureus pyruvate kinase via bond restraints to allosteric sites	48
Impact of physical activity on the hypothalamic–pituitary–gonadal axis in older males: a comparative and AI-based predictive modeling study of demographic factors and stress markers	31
Computational peptide discovery with a genetic programming approach	28
Interconversion of the (+)-O-desmethyltramadol to the lowest-energy conformer when coupled to µ-opioid receptor: comprehensive analysis using in silico molecular modeling	28
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	25
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	25
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant	23
QM assisted ML for 19F NMR chemical shift prediction	21
Integrated strategy for screening direct Keap1-Nrf2 PPI inhibitors from traditional Chinese medicine: a case study of Achyranthis bidentatae Radix	21
Comprehensive analysis of beta-lactamase genes in clinical strains of Escherichia coli and Klebsiella pneumoniae: molecular characterization, and in Silico predictions	20
Multimodal computational approaches coupled with experimental assays to identify flavonoids as potent inhibitors of diabetes and AGEs	20
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	19
GADRC: a graph-based approach for drug repositioning with deep residual networks and computational feature-guided undersampling	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	15
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams	15