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 2021-04-01 to 2025-04-01.)

Article	Citations
Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study	112
From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4	58
Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGAL	51
Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays	42
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge	38
Computational peptide discovery with a genetic programming approach	34
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	22
Promoter recognition specificity of Corynebacterium glutamicum stress response sigma factors σD and σH deciphered using computer modeling and point mutagenesis	21
Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters	20
High-throughput virtual screening and preclinical analysis identifies CB-1, a novel potent dual B-Raf/c-Raf inhibitor, effective against wild and mutant variants of B-Raf expression in colorectal carc	17
On the relevance of query definition in the performance of 3D ligand-based virtual screening	17
Elucidating the potential effects of point mutations on FGFR3 inhibitor resistance via combined molecular dynamics simulation and community network analysis	17
Investigating the role of glycans in Omicron sub-lineages XBB.1.5 and XBB.1.16 binding to host receptor using molecular dynamics and binding free energy calculations	16
Extended continuous similarity indices: theory and application for QSAR descriptor selection	16
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces	16
Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information	15