Small Molecules Therapeutics Design on 3DEXPERIENCE

Designing a new therapeutic requires an integrated drug discovery workflow that combines both in silico (Virtual) and experimental (Real) approaches. Small Molecules Therapeutic Design on 3DEXPERIENCE allows a discovery team to collaboratively design lead candidates in a single integrated environment. Computational chemists can use molecular modeling and machine learning to create, validate and share predictive models with medicinal chemists to reduce physical experimentation. Artificial Intelligence helps medicinal chemists generate ideas for compounds to synthesize next that get them closer to a desired target product profile taking into account activity, anti-target effect, ADME and toxicology profiles. These virtual candidates are captured in an end-to-end workflow that includes compound registration, data capture and analytics, and experiment authoring. This demonstration shows the realization of an integrated, robust and agile solution for Small Molecule Therapeutics Design that combines virtual and real activities in a collaborative cloud environment. 2022 BIOVIA Conference ​​​​​​​

@PG ​​​​​​​@AG ​​​​​​​@TL ​​​​​​​