Molecular Informatics

Papers
(The H4-Index of Molecular Informatics is 16. 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 2020-04-01 to 2024-04-01.)
ArticleCitations
Cheminformatics in Natural Product‐based Drug Discovery76
In silico Drug Repurposing for COVID‐19: Targeting SARS‐CoV‐2 Proteins through Docking and Consensus Ranking75
An AI‐based Prediction Model for Drug‐drug Interactions in Osteoporosis and Paget's Diseases from SMILES59
QSAR Modeling of SARS‐CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐252
Applications of the Pharmacophore Concept in Natural Product inspired Drug Design40
In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives33
Pharmacoinformatic Investigation of Medicinal Plants from East Africa26
A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS‐CoV‐226
A Fragment Library of Natural Products and its Comparative Chemoinformatic Characterization22
BANΔIT: B’‐Factor Analysis for Drug Design and Structural Biology22
In Silico Targeting Human Multidrug Transporter ABCG2 in Breast Cancer: Database Screening, Molecular Docking, and Molecular Dynamics Study20
Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies19
ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?18
Chemical Multiverse: An Expanded View of Chemical Space17
Reaction Data Curation I: Chemical Structures and Transformations Standardization16
HDAC3i‐Finder: A Machine Learning‐based Computational Tool to Screen for HDAC3 Inhibitors16
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