Molecular Informatics

Papers
(The H4-Index of Molecular Informatics 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.)
ArticleCitations
An AI‐based Prediction Model for Drug‐drug Interactions in Osteoporosis and Paget's Diseases from SMILES62
In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives34
ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?26
Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies26
Chemical Multiverse: An Expanded View of Chemical Space26
Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina24
In Silico Targeting Human Multidrug Transporter ABCG2 in Breast Cancer: Database Screening, Molecular Docking, and Molecular Dynamics Study21
HDAC3i‐Finder: A Machine Learning‐based Computational Tool to Screen for HDAC3 Inhibitors21
A machine learning q‐RASPR approach for efficient predictions of the specific surface area of perovskites**20
Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?19
Reaction Data Curation I: Chemical Structures and Transformations Standardization19
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics17
Targeting Mycobacterium Tuberculosis Enoyl‐Acyl Carrier Protein Reductase Using Computational Tools for Identification of Potential Inhibitor and their Biological Activity16
Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets16
Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning15
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