A practical guide to large-scale docking - Nature Protocols
Sep 24, 2021 · Screening chemical libraries using biophysical assays has long been the dominant approach to discover new chemotypes for chemical biology and drug discovery.
ToxCast Data Generation: Chemical Procurement Workflow
Mar 25, 2025 · The EPA chemical library was set up to provide the ToxCast phased chemical library to screening partners for ToxCast and other research efforts. The chemical library was …
The Pan-Canadian Chemical Library: A Mechanism to Open
Jun 6, 2024 · Here, we present a workflow where chemical reactions typically developed in academia and unconventional in drug discovery are exploited to dramatically expand the …
Rapid traversal of vast chemical space using machine learning …
Mar 13, 2025 · In this work, we developed an ultrafast workflow based on conformal prediction (CP) for screening of vast chemical libraries. The CP framework can be applied to any …
Screening – Chemical Biology Core Facility
The Chemical Biology Core Facility (CBCF) offers the infrastructure and expertise for assay development, small-molecule screening and use of medicinal chemistry to optimise …
Dramatically improving hit rates with a modern virtual screening workflow
Scientists from Schrödinger’s Therapeutics Group leveraged a modern virtual screening workflow powered by ultra-large scale docking and absolute binding free energy calculations to achieve …
A reliable computational workflow for the selection of optimal ...
Dec 11, 2015 · Many libraries are currently available from different vendors yet the selection of the optimal screening library for a specific project is challenging. We have devised a novel …
Phenotypic Screening Libraries - Life Chemicals
By combining chemical space exploration with biologically relevant compound selection, our phenotypic screening libraries provide an unparalleled source for researchers in drug …
toolkit for chemical-library preparation and management for virtual screening. Starting from a chemical library in SMILES or 2D molecular format, PrepFlow outputs a set of 3D molecular …
Streamlining Large Chemical Library Docking with Artificial ...
Aug 8, 2023 · By implementing PyRMD2Dock, we demonstrate that it is possible to rapidly screen massive chemical databases and identify those with the highest predicted binding affinity to a …