Chemo-informatics

Compute biological activity for a compound library

Two desktop tools that work as one: PASS predicts what a structure will do, PharmaExpert reads the prediction back as mechanisms, effects and interactions.

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See what PASS predicts

1,480,000+

Compounds with known biological activities in the PASS 2024 SAR base

9,200+

Activity terms PASS can predict

2,024

Recommended activity types, average accuracy over 0.97

15,700+

Mechanism–effect relationships curated in PharmaExpert 2024

The PASS window: a compound structure beside its predicted activity spectrum, each activity with its Pa and Pi. Tap to enlarge.

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).

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PharmaExpert

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

Interpretation of PASS 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)

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The PharmaExpert window: predicted activities of a compound resolved into mechanisms, pathways and effects. Tap to enlarge.

Chemo-informatics products

Screen your library before you synthesise it.

PASS and PharmaExpert are licensed together and installed locally, so your compounds never leave your machine. Tell us the size of your library and what you are looking for.

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PASS 2024 · PharmaExpert 2024 · Windows desktop installation