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 2020-11-01 to 2024-11-01.)

Article	Citations
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery	72
SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations	52
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge	52
Improving virtual screening results with MM/GBSA and MM/PBSA rescoring	43
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams	32
Progress on open chemoinformatic tools for expanding and exploring the chemical space	31
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions	30
An overview of the SAMPL8 host–guest binding challenge	27
Towards a converged strategy for including microsolvation in reaction mechanism calculations	25
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors	22
AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge	22
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software	22
StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitors	18
SAMPL7 blind predictions using nonequilibrium alchemical approaches	18
Extended continuous similarity indices: theory and application for QSAR descriptor selection	16
CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities	15
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	15