FAF-Drugs

FAF-Drugs filters compound collections using chemoinformatics criteria to prioritize molecules with favorable absorption, distribution, metabolism, excretion (ADME) and toxicity profiles for early-stage drug discovery.

Key Features:

• Frowns integration: Leverages the Frowns chemoinformatics toolkit for molecular processing and descriptor calculation.
• Input formats: Accepts SMILES, CANSMILES (canonical smiles), and SDF (structure data file) formats for compound collections.
• ADME/Tox filtering rules: Applies predefined ADME/tox filters including molecular weight, polar surface area, logP, and number of rotatable bonds to assess drug-likeness.
• Output format: Returns molecules annotated as pass or fail in CANSMILES format for downstream analysis.

Scientific Applications:

• In silico drug discovery: Prioritizes compounds with favorable ADME/tox profiles during early-stage virtual screening.
• Compound library processing: Enables filtering and curation of compound collections and pre-screened libraries for computational screening campaigns.

Methodology:

Uses the Frowns toolkit to compute descriptors and applies predefined ADME/tox filtering rules based on molecular weight, polar surface area, logP, and number of rotatable bonds, outputting results in CANSMILES.