![]() DockStream is a flexible, stand-alone molecular docking wrapper that provides access to a collection of ligand embedders and docking backends. To overcome these limitations, we introduce a structure-based scoring component for REINVENT. However, QSAR models are inherently limited by their applicability domains. A major obstacle of generative models is producing active compounds, in which predictive (QSAR) models have been applied to enrich target activity. This improved and extended iteration supports far more features and scoring function components, which allows bespoke and tailor-made protocols to maximize impact in small molecule drug discovery projects. ![]() Recently, we have released the de novo design platform REINVENT in version 2.0.
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