Insilico - Model Chemistry42 - Automated Machine Learning Platform Software for Drug Design

Automated de-novo drug design

Operate beyond existing screening libraries and skip the effort of scaffold search and structure optimization. Chemistry42 is a fully-automated machine learning platform that delivers new lead-like structures in days

Scalable engineering platform

Chemistry42 is a seamlessly scalable distributed platform that can be deployed in cloud and on-premise environments with predictable hardware-agnostic workload management

Ligand/Structure-based Drug Design

Artificial intelligence can design novel molecules for any available target structure or small molecule ligand, creating and testing novel scaffolds across the desired properties and optimizing binding affinity Ligand/Structure-based Drug Design

Guide the generation

Define rewarding and penalty rules for molecule shape, chemical complexity, synthetic accessibility, metabolic stability, and other properties the novel molecules must satisfy

Molecular annotation

Every new compound generated is annotated with all the properties, including physico-chemical parameters, binding scores, drug-likeness features and mapped on vendors` catalogs and proprietary libraries for any similarity and novelty