ArticleScientific reports2015
Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target.
Article in Scientific reports, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers, 1 of them a synthesis that pooled it.
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Who cites it
15 citing papers in PubMed, 1 synthesis or guideline pooled it.
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- Discovery of a HiddenACS omega · 2023Article
- Inverse Mixed-Solvent Molecular Dynamics for Visualization of the Residue Interaction Profile of Molecular Probes.International journal of molecular sciences · 2022Article
- MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning.Journal of cheminformatics · 2021Article
- Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates.Scientific reports · 2020Article
- How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques.Molecules (Basel, Switzerland) · 2020Article
- A prospective compound screening contest identified broader inhibitors for Sirtuin 1.Scientific reports · 2019Article
- Molecular Dynamics Simulation reveals the mechanism by which the Influenza Cap-dependent Endonuclease acquires resistance against Baloxavir marboxil.Scientific reports · 2019Article
- QEX: target-specific druglikeness filter enhances ligand-based virtual screening.Molecular diversity · 2019Article
- Spresso: an ultrafast compound pre-screening method based on compound decomposition.Bioinformatics (Oxford, England) · 2017Article
- An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes.Scientific reports · 2017Article
- In-silico design and molecular docking evaluation of peptides derivatives from bacteriocins and porcine beta defensin-2 as inhibitors of Hepatitis E virus capsid protein.Virusdisease · 2017Article
- In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease.Scientific reports · 2017Article
- Importance of consensus region of multiple-ligand templates in a virtual screening method.Biophysics and physicobiology · 2016Article
Corrections and comments
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Authors and funding
31 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A search of broader range of chemical space is important for drug discovery. Different methods of computer-aided drug discovery (CADD) are known to propose compounds in different chemical spaces as hit molecules for the same target protein. This study aimed at using multiple CADD methods through open innovation to achieve a level of hit molecule diversity that is not achievable with any particular single method. We held a compound proposal contest, in which multiple research groups participated and predicted inhibitors of tyrosine-protein kinase Yes. This showed whether collective knowledge based on individual approaches helped to obtain hit compounds from a broad range of chemical space and whether the contest-based approach was effective.
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