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 2021-11-01 to 2025-11-01.)

Article	Citations
Computational peptide discovery with a genetic programming approach	163
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	66
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin	41
Interconversion of the (+)-O-desmethyltramadol to the lowest-energy conformer when coupled to µ-opioid receptor: comprehensive analysis using in silico molecular modeling	27
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches	23
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry	20
QM assisted ML for 19F NMR chemical shift prediction	20
Integrated strategy for screening direct Keap1-Nrf2 PPI inhibitors from traditional Chinese medicine: a case study of Achyranthis bidentatae Radix	20
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	19
Comprehensive analysis of beta-lactamase genes in clinical strains of Escherichia coli and Klebsiella pneumoniae: molecular characterization, and in Silico predictions	18
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams	18
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant	18
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	17
GADRC: a graph-based approach for drug repositioning with deep residual networks and computational feature-guided undersampling	16
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery	16
Predicting drug-target affinity through triple pre-activated random residual planet convolution coupled attention network and contact maps	16