Working Paper
Authors
- Suzanne Ackloo University of Toronto & Structural Genomics Consortium ,
- Rima Al-awar Ontario Institute for Cancer Research & University of Toronto ,
- Rommie E. Amaro University of California, San Diego ,
- Cheryl H. Arrowsmith University of Toronto & Structural Genomics Consortium ,
- Hatylas Azevedo Aché Laboratórios Farmacêuticos ,
- Robert A. Batey University of Toronto ,
- Yoshua Bengio University of Montreal ,
- Ulrich A.K. Betz Merck Healthcare KGaA ,
- Cristian G. Bologa University of New Mexico Albuquerque ,
- John D. Chodera Memorial Sloan Kettering Cancer Center ,
- Wendy D. Cornell IBM TJ Watson Research Center ,
- Ian Dunham European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI) ,
- Gerhard F. Ecker University of Vienna ,
- Kristina Edfeldt
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Karolinska Institute
, - Aled M. Edwards Structural Genomics Consortium & University of Toronto ,
- Michael K. Gilson University of California, San Diego ,
- Claudia R. Gordijo Structural Genomics Consortium & University of Toronto ,
- Gerhard Hessler Sanofi-Aventis Deutschland GmbH ,
- Alexander Hillisch Bayer AG, Pharmaceuticals ,
- Anders Hogner AstraZeneca (Sweden) ,
- John J. Irwin University of California, San Francisco ,
- Johanna M. Jansen Novartis Institutes for BioMedical Research ,
- Daniel Kuhn Merck Healthcare KGaA ,
- Andrew R. Leach European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI) ,
- Alpha A. Lee PostEra Inc. & University of Cambridge ,
- Uta Lessel Boehringer Ingelheim Pharma GmbH & Co. KG ,
- John Moult Institute for Bioscience and Biotechnology Research & University of Maryland, College Park ,
- Ingo Muegge Alkermes, Inc. ,
- Tudor I. Oprea University of New Mexico School of Medicine ,
- Benjamin G. Perry Drugs for Neglected Diseases Initiative ,
- Patrick Riley Relay Therapeutics ,
- Kumar Singh Saikatendu Takeda California, Inc. ,
- Vijayaratnam Santhakumar Structural Genomics Consortium & University of Toronto ,
- Matthieu Schapira Structural Genomics Consortium & University of Toronto ,
- Cora Scholten Bayer AG, Pharmaceuticals ,
- Matthew H. Todd University College London ,
- Masoud Vedadi Structural Genomics Consortium & University of Toronto ,
- Andrea Volkamer Charité - University Medicine Berlin ,
- Timothy M. Willson University of North Carolina at Chapel Hill
Abstract
Computational approaches in drug discovery and development hold great promise, with artificial intelligence methods undergoing widespread contemporary use, but the experimental validation of these new approaches is frequently inadequate. We are initiating Critical Assessment of Computational Hit-finding Experiments (CACHE) as a public benchmarking project that aims to accelerate the development of small molecule hit-finding algorithms by competitive assessment. Compounds will be identified by participants using a wide range of computational methods for dozens of protein targets selected for different types of prediction scenarios, as well as for their potential biological or pharmaceutical relevance. Community-generated predictions will be tested centrally and rigorously in an experimental hub(s), and all data, including the chemical structures of experimentally tested compounds, will be made publicly available without restrictions. The ability of a range of computational approaches to find novel compounds will be evaluated, compared, and published. The overarching goal of CACHE is to accelerate the development of computational chemistry methods by providing rapid and unbiased feedback to those developing methods, with an ancillary and valuable benefit of identifying new compound-protein binding pairs for biologically interesting targets. The initiative builds on the power of crowd sourcing and expands the open science paradigm for drug discovery.
Content
