Launch proven, auditable in silico pipelines in minutes—powered by industry-standard tools encapsulated as intelligent agents with complete traceability.
Easily swap any agent within a pipeline for your own models or commercial solutions as needed.
Protein Preparation. Prepare target structures
Physics based assessment of Protein conformations. Proteins aren’t fixed entities, so this identifies various conformations the protein may have for downstream pocket identification.
High-throughput Docking. Identify druggable pockets, generate de novo molecules, screen them for desirable properties and then simulate docking.
Expand Candidate Pool. Expand promising candidates, filter and dock again.
Ranked, filtered hit list of ligands with binding poses, scores, and complete traceability which could then be passed to your LIMS/ELN for screening assessment.
This pipeline supports DiffDock out of the box but also commercial docking engines such as Schrödinger’s Glide, OpenEye’s FRED under bring-your-own-license (BYOL) arrangements.
Iteratively improve the properties of existing lead molecules for improved potency, selectivity, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties, and synthetic accessibility,.
This pipeline unifies data mining, genomic analysis, and protein modeling to identify and validate monoclonal antibody targets for treating diseases.
Design, identify, and prioritize antibody leads against a target, and facilitate their experimental validation
Integrates genomics, transcriptomics, and proteomics data to pinpoint the right targets, the right cells, and the right markers for any disease
Pre-Screen 10’s of millions of compounds for druggability, ADME, toxicity, solubility and other key properties. This filtered list can then be fed into other SigmaticOS pipelines to make them more efficient.
Assess immune system response to known entities such as antibody’s in silico.
