ArticleBMC bioinformatics2008
FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects.
Article in BMC bioinformatics, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 80 papers.
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Who cites it
80 citing papers in PubMed.
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- Ultra-high throughput-based screening for the discovery of antiplatelet drugs affecting receptor dependent calcium signaling dynamics.Scientific reports · 2024Article
- Discovery of RC-752, a Novel Sigma-1 Receptor Antagonist with Antinociceptive Activity: A Promising Tool for Fighting Neuropathic Pain.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Evaluation of Free Online ADMET Tools for Academic or Small Biotech Environments.Molecules (Basel, Switzerland) · 2023Review
- Synthesis, Physicochemical Properties and Molecular Docking of New Benzothiazole Derivatives as Antimicrobial Agents Targeting DHPS Enzyme.Antibiotics (Basel, Switzerland) · 2022Article
- The Synthesis of Triazolium Salts as Antifungal Agents: A Biological and In Silico Evaluation.Antibiotics (Basel, Switzerland) · 2022Article
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- Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro.International journal of molecular sciences · 2021Article
- Investigating Fungi-Derived Bioactive Molecules as Inhibitor of the SARS Coronavirus Papain Like Protease: Computational Based Study.Frontiers in medicine · 2021Article
- Synthesis and Biological Evaluation of Carvacrol-Based Derivatives as Dual Inhibitors ofPharmaceuticals (Basel, Switzerland) · 2020Article
- Virtual Screening and Bioactivity Evaluation of Novel Androgen Receptor Antagonists From Anti-PCa Traditional Chinese Medicine Prescriptions.Frontiers in chemistry · 2020Article
- South African Abietane Diterpenoids and Their Analogs as Potential Antimalarials: Novel Insights from Hybrid Computational Approaches.Molecules (Basel, Switzerland) · 2019Article
- Anti-methanogenic effect of rhubarb (Saudi journal of biological sciences · 2019Article
- An Inhibitor of Fatty Acid Synthase Thioesterase Domain with Improved Cytotoxicity against Breast Cancer Cells and Stability in Plasma.The Journal of pharmacology and experimental therapeutics · 2019Article
- Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management ofRSC advances · 2019Article
- Molecular Informatics Studies of the Iron-Dependent Regulator (ideR) Reveal Potential Novel Anti-Molecules (Basel, Switzerland) · 2019Article
20 more citing papers are in PubMed but not listed here.
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundDrug discovery and chemical biology are exceedingly complex and demanding enterprises. In recent years there are been increasing awareness about the importance of predicting/optimizing the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of small chemical compounds along the search process rather than at the final stages. Fast methods for evaluating ADMET properties of small molecules often involve applying a set of simple empirical rules (educated guesses) and as such, compound collections' property profiling can be performed in silico. Clearly, these rules cannot assess the full complexity of the human body but can provide valuable information and assist decision-making.
resultsThis paper presents FAF-Drugs2, a free adaptable tool for ADMET filtering of electronic compound collections. FAF-Drugs2 is a command line utility program (e.g., written in Python) based on the open source chemistry toolkit OpenBabel, which performs various physicochemical calculations, identifies key functional groups, some toxic and unstable molecules/functional groups. In addition to filtered collections, FAF-Drugs2 can provide, via Gnuplot, several distribution diagrams of major physicochemical properties of the screened compound libraries.
conclusionWe have developed FAF-Drugs2 to facilitate compound collection preparation, prior to (or after) experimental screening or virtual screening computations. Users can select to apply various filtering thresholds and add rules as needed for a given project. As it stands, FAF-Drugs2 implements numerous filtering rules (23 physicochemical rules and 204 substructure searching rules) that can be easily tuned.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.