Chemo-Informatics

Compute biological activity for a compound library

PASS

Compute biological activity for chemical compounds using SAR (structure-activity relationship) approach

Biggest SAR base – the current release, PASS 2024, comes with the SAR base trained on over 1,480,000 compounds with known biological activities (over 6,000,000 structure-activity pairs)
Wide spectrum of biological activities — over 9,200 terms (pharmacotherapeutic effects, biochemical mechanisms, toxicity, metabolic effect, gene regulation) can be predicted, and the recommended activity list presents 2,024 activity types.
High accuracy — average accuracy of predictions exceedes 0.93 for all predictable activities, and is over 0.97 for the recommended activities.
Drug-Likeness — a new special predictable term, “Drug-Likeness” has been added to the SAR Base of PASS 2024. The term has been trained on over 4,000 compounds.
Locally installed on your Windows desktop or laptop
Fast performance – PASS run on a library of hundreds thousands of compounds is done instantly
(depending on the computational power of the system).

PharmaExpert

Analyze drug mechanisms, effects, and interactions using expert knowledge-based interpretation of PASS and GUSAR results

Interpretation of PASS and GUSAR prediction results
Unique manually curated MER base (mechanism – effect relationships) with over 15,700 relationships in the release PharmaExpert 2024
Selection of compounds with the desired activity spectra predicted by PASS
Search for multitargeted ligands across mechanisms, pathways, and biological processes
Comprehensive drug-drug interaction analysis (pharmacokinetic, pharmacodynamic, toxic)

GUSAR

Create quantitative models on structure-activity (structure-property) relationships

QSAR modeling — quantitative structure-activity relationships
QNA descriptors — Quantitative Neighborhoods of Atoms
Your own model – train your model on your own library of compounds with quantitative activity data
Highly specific models
Toxicity models — precomputed models for drug toxicity in mice and rat as well as antitargets are available.

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