Symmetry Models

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Global Mechanism of Action (MoA) Model

Symmetry’s GMoA elucidates the probable molecular targets and mode of action of small molecules by simultaneously and rapidly screening in a single predictive model against more than 1,000 mechanisms of action associated with therapeutic activity and safety liabilities, including 250 safety-related mechanisms (5-HT2B agonists, BSEP inhibitors, Nav1.5 blockers, etc.) annotated with preclinical toxicity and clinical adverse effects. It is a powerful tool for hypothesis generation in drug design and to support the assessment of on- and off-target activities.

The model is trained with an up-to-date, expertly curated data set of over 1 million compounds derived from the analysis of patents, journal articles, public databases and data from research collaborations. It covers diverse target families: GPCRs, kinases and other enzymes, ion channels, nuclear hormone receptors, transporters and protein-protein interactions. the model is regularly updated with new molecules, mechanisms of action and adverse effects.

Symmetry GMoA uses a proprietary multi-label learning algorithm that allows easy screening of chemical libraries. A ranked list of potential mechanisms of actions for each test structure is provided along with the closest training set analogs and reference source information to support the interpretability of results. Request a demonstration

SymScreen
A selection of the 1,000 mechanisms of action included in the Global MoA model:

Bcl-2 family complexes interaction modulators
BMX inhibitors
BSEP inhibitors
BTK inhibitors
CDK (1-9) inhibitors
Coagulation factor (VIIa, Xa, XIa) inhibitors
DNA topoisomerase (1, 2, 4) inhibitors
Dopamine receptor (D1-D4) agonists & antagonists
Estrogen receptor (alpha, beta) modulators
FFA1 receptor agonists
FLT3 inhibitors
GABAA alpha5 inverse agonists

gamma-secretase inhibitors & modulators
GPBA receptor agonists
HDAC (1-11) inhibitors
Histamine receptor (1, 2, 3) antagonists
IAP3 (XIAP) inhibitors
ICAM-1/LFA-1 interaction modulators
JAK (1, 2, 3, TYK2) inhibitors
LRRK2 inhibitors
mGlu5 receptor negative & positive allosteric modulators
Nav (1.5, 1.7, 1.8) blockers

Nicotinic receptor (alpha4beta2, alpha7) agonists & positive allosteric modulators
NS5B RNA-directed RNA polymerase inhibitors
p53/MDM proteins interaction modulators
PARP (1, 2, 5A, 5B) inhibitors
PDE (1-10) inhibitors
Phospholipase A2 inhibitors
PI3K (alpha, beta, delta, gamma) inhibitors
SUMO-mediated protein-protein interaction modulators
SERT inhibitors
SYK inhibitors

Case studies available:

Secondary Pharmacology Screening to Assess Off-target Libailities
To receive your PDF copy of this Case Study, please contact us.

Polypharmacology Approaches in Drug Discovery
To receive your PDF copy of this Case Study, please contact us.

Multitarget Approaches in the Design of Antitumor Drugs
To receive your PDF copy of this Case Study, please contact us.

Symmetry’s Global Mechanism of Action model can also be applied to the assessment of binary data to identify differentially expressed molecular mechanisms of action related to a specific endpoint as described in the following poster.

Predicting Molecular Mechanisms of Action Associated with Binary Endpoints (CBI Annual Meeting 2014, Tokyo). (Download a PDF of this poster)

New data sets are continuously generated as information becomes available and are used to validate and update Symmetry GMoA.