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 2021-08-01 to 2025-08-01.)

Article	Citations
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin	139
Computational peptide discovery with a genetic programming approach	54
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	40
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	23
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	23
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches	22
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams	19
QM assisted ML for 19F NMR chemical shift prediction	19
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant	17
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
Design of new imidazole derivatives with anti-HCMV activity: QSAR modeling, synthesis and biological testing	16
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge	16
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry	16
“Heptadecanol” a phytochemical multi-target inhibitor of SMYD3 & GFPT2 proteins in non-small cell lung cancer: an in-silico & in-vitro investigation	15