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 2021-07-01 to 2025-07-01.)

Article	Citations
Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters	129
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin	54
Computational peptide discovery with a genetic programming approach	39
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	23
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant	22
QM assisted ML for 19F NMR chemical shift prediction	22
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	22
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches	18
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	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	17
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge	16
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery	16
FastGrow: on-the-fly growing and its application to DYRK1A	15
pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants	15