OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Computer-Aided Molecular Design is 21. 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 2020-03-01 to 2024-03-01.)

Article	Citations
Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions	240
Artificial intelligence in chemistry and drug design	76
Meta-iPVP: a sequence-based meta-predictor for improving the prediction of phage virion proteins using effective feature representation	49
SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations	43
TargetCPP: accurate prediction of cell-penetrating peptides from optimized multi-scale features using gradient boost decision tree	43
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge	40
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery	39
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein	38
Improving virtual screening results with MM/GBSA and MM/PBSA rescoring	35
Revealing cytotoxic substructures in molecules using deep learning	33
ProIn-Fuse: improved and robust prediction of proinflammatory peptides by fusing of multiple feature representations	33
Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach	30
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications	29
Progress on open chemoinformatic tools for expanding and exploring the chemical space	25
Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamics	25
SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations	25
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions	23
Towards a converged strategy for including microsolvation in reaction mechanism calculations	23
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo	21
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software	21
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors	21