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 2021-05-01 to 2025-05-01.)

Article	Citations
Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters	120
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin	59
Computational peptide discovery with a genetic programming approach	53
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	45
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry	38
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	35
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	22
QM assisted ML for 19F NMR chemical shift prediction	21
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams	21
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant	21
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches	20
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery	18
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge	17
FastGrow: on-the-fly growing and its application to DYRK1A	17
pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants	16
Design of new imidazole derivatives with anti-HCMV activity: QSAR modeling, synthesis and biological testing	15