ArticleScientific reports2017
ADME-Space: a new tool for medicinal chemists to explore ADME properties.
Article in Scientific reports, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed.
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- Conformational dynamics and molecular interactions of natural products: unveiling functional structures in biological membranes.Proceedings of the Japan Academy. Series B, Physical and biological sciences · 2025Review
- Synthesis and DNA binding studies of novel triazine-isatin hybrids: experimental and computational insights.RSC advances · 2025Article
- Natural antifibrosis potential of anthocyanin inResults in chemistry · 2025Article
- Multivariate QSAR, similarity search and ADMET studies based in a set of methylamine derivatives described as dopamine transporter inhibitors.Molecular diversity · 2024Article
- Anti-anemic potential ofFood science & nutrition · 2024Article
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- Novel Multiplexed High Throughput Screening of Selective Inhibitors for Drug-Metabolizing Enzymes Using Human Hepatocytes.The AAPS journal · 2024Article
- Rational Design of Benzobisheterocycle Metallo-β-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes.Journal of medicinal chemistry · 2024Article
- Potential Target Metabolites From Gut Microbiota Against Hepatocellular Carcinoma: A Network Pharmacology and Molecular Docking Study.International journal of microbiology · 2024Article
- Synthesis,Journal of enzyme inhibition and medicinal chemistry · 2023Article
- Article
- Evaluation of Free Online ADMET Tools for Academic or Small Biotech Environments.Molecules (Basel, Switzerland) · 2023Review
- Article
- Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process.Molecules (Basel, Switzerland) · 2022Review
- Network Pharmacology and Bioinformatics Approach Reveals the Multi-Target Pharmacological Mechanism ofPharmaceuticals (Basel, Switzerland) · 2022Article
- New Quinoline-Urea-Benzothiazole Hybrids as Promising Antitubercular Agents: Synthesis, In Vitro Antitubercular Activity, Cytotoxicity Studies, and In Silico ADME Profiling.Pharmaceuticals (Basel, Switzerland) · 2022Article
- In Silico Tools and Software to Predict ADMET of New Drug Candidates.Methods in molecular biology (Clifton, N.J.) · 2022Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describing important ADME properties, were developed and, successively, used as new molecular descriptors not related to molecular structure. Applications include permeability, active transport, metabolism and bioavailability studies, but the method can be even used to discuss drug-drug interactions (DDIs) or it can be extended to additional ADME properties. Thus, the ADME-Space opens a new framework for the multi-parametric data analysis in drug discovery where all ADME behaviours of molecules are condensed in one map: it allows medicinal chemists to simultaneously monitor several ADME properties, to rapidly select optimal ADME profiles, retrieve warning on potential ADME problems and DDIs or select proper in vitro experiments.
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