ASAP-Polaris-OpenADMET blind challenge data
Creators
- 1. Memorial Sloan-Kettering Cancer Center
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2.
Memorial Sloan Kettering Cancer Center
- 3. MedChemica Ltd
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4.
University of Oxford
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5.
Diamond Light Source
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6.
University of York
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7.
Met Office
Description
Raw datasets for the ASAP-Polaris-OpenADMET blind challenge.
The crystallography experiments for the challenge were performed by the University of Oxford and Diamond Light Source. See dx.doi.org/10.17504/protocols.io.ewov194x7lr2/v1 and dx.doi.org/10.17504/protocols.io.kqdg326y7v25/v1 for the crystallography conditions for MERS-CoV and SARS-CoV-2 respectively.
In-vitro inhibition assays (potency) for thechallenge were performed by the Weizmann Institute of Science. See dx.doi.org/10.17504/protocols.io.8epv5rzm4g1b/v1 and dx.doi.org/10.17504/protocols.io.81wgbye9nvpk/v4 for the experimental conditions for MERS-CoV and SARS-CoV-2 respectively.
ADMET assays for this sub-challenge were performed by Bienta with protocols for microsomal stability: dx.doi.org/10.17504/protocols.io.5qpvokdb9l4o/v1 Kinetic Solubility (KSOL): dx.doi.org/10.17504/protocols.io.j8nlk8y41l5r/v1, Permeability: dx.doi.org/10.17504/protocols.io.n2bvjne6ngk5/v1 and LogD: dx.doi.org/10.17504/protocols.io.e6nvw14kdlmk/v1 at each respective link