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 2021-10-01 to 2025-10-01.)

Article	Citations
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	154
Computational peptide discovery with a genetic programming approach	63
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin	41
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	27
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches	23
QM assisted ML for 19F NMR chemical shift prediction	23
Integrated strategy for screening direct Keap1-Nrf2 PPI inhibitors from traditional Chinese medicine: a case study of Achyranthis bidentatae Radix	20
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant	20
Comprehensive analysis of beta-lactamase genes in clinical strains of Escherichia coli and Klebsiella pneumoniae: molecular characterization, and in Silico predictions	19
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	18
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery	17
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry	17
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams	16
pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants	16
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge	16
“Heptadecanol” a phytochemical multi-target inhibitor of SMYD3 & GFPT2 proteins in non-small cell lung cancer: an in-silico & in-vitro investigation	15