Scientific Reports· 2017Q1
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
- 17,339citations
- Q1SCImago
- 2017year
Short summary
A new free web tool, SwissADME, has been developed to rapidly predict key drug properties like pharmacokinetics and drug-likeness for small molecules using computational models.
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Key points
- Provides free web access to predictive models for ADME, drug-likeness, and medicinal chemistry.
- Includes proprietary methods such as BOILED-Egg, iLOGP, and Bioavailability Radar.
- Features a user-friendly, login-free interface for easy input and interpretation.
- Supports drug discovery by enabling rapid assessment of molecular properties.
AI-generated from the title and abstract; the full text is not read.
Abstract
To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development involves assessment of absorption, distribution, metabolism and excretion (ADME) increasingly earlier in the discovery process, at a stage when considered compounds are numerous but access to the physical samples is limited. In that context, computer models constitute valid alternatives to experiments. Here, we present the new SwissADME web tool that gives free access to a pool of fast yet robust predictive models for physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness, among which in-house proficient methods such as the BOILED-Egg, iLOGP and Bioavailability Radar. Easy efficient input and interpretation are ensured thanks to a user-friendly interface through the login-free website http://www.swissadme.ch. Specialists, but also nonexpert in cheminformatics or computational chemistry can predict rapidly key parameters for a collection of molecules to support their drug discovery endeavours.
The authors' abstract, as published at the source. Scientific Reports, 2017 · DOI ↗
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Field: Computational Theory and Mathematics
Computational Theory and MathematicsComputer Science