OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Computer-Aided Molecular Design is 20. 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 2020-05-01 to 2024-05-01.)

Article	Citations
Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions	258
Artificial intelligence in chemistry and drug design	77
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery	50
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	45
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge	41
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein	39
Improving virtual screening results with MM/GBSA and MM/PBSA rescoring	37
ProIn-Fuse: improved and robust prediction of proinflammatory peptides by fusing of multiple feature representations	33
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications	32
Progress on open chemoinformatic tools for expanding and exploring the chemical space	26
SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations	25
Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamics	25
Towards a converged strategy for including microsolvation in reaction mechanism calculations	24
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions	23
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo	21
Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study	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
SAMPL7 TrimerTrip host–guest binding poses and binding affinities from spherical-coordinates-biased simulations	20
Advances in exploring activity cliffs	20
AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge	20
Predictive potential of eigenvalue-based topological molecular descriptors	20
Computational exploration and experimental validation to identify a dual inhibitor of cholinesterase and amyloid-beta for the treatment of Alzheimer’s disease	20