by Ophélie Rostaing | May 13, 2024 | News, Patch Updates
IMPACTS: Addition of four new CYP isoforms for SoM predictions (2A6, 2B6, 2C8, and 2E1). Use of SASA correction factor to improve activation energy assignment. SELECT: Use of Tversky index in addition to Tanimoto coefficient for seach similarity. CONVERT: Can convert...
by babbasipour | Apr 12, 2022 | News, Patch Updates
ACE/FITTED/IMPACTS: New energy optimization algorithm (LBFGS) has been implemented leading to substantial increases in speed (ca. 2x-3x). SELECT: Fingerprints can be pre-computed and stored when comparing libraries. Library diversity can now be computed. Entire...
by Ophélie Rostaing | Oct 4, 2021 | News, Patch Updates
New functionalities CYP inhibition and induction prediction within IMPACTS ⇒ Combines structure-based, ligand-based, and ML-based technologies ⇒ Classifies inhibitors of seven major CYPs and inducers of CYP3A4 Updates to SMART ⇒ CSV-format output of chemoinformatics...
