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Data Mining and Computational Modeling of High-Throughput Screening Datasets.
Ekins, Sean; Clark, Alex M; Dole, Krishna; Gregory, Kellan; Mcnutt, Andrew M; Spektor, Anna Coulon; Weatherall, Charlie; Litterman, Nadia K; Bunin, Barry A.
Afiliación
  • Ekins S; Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, NC, 27606, USA. ekinssean@yahoo.com.
  • Clark AM; Collaborative Drug Discovery, Inc., Burlingame, CA, USA.
  • Dole K; Molecular Materials Informatics, Inc., Montreal, QC, Canada.
  • Gregory K; Collaborative Drug Discovery, Inc., Burlingame, CA, USA.
  • Mcnutt AM; Collaborative Drug Discovery, Inc., Burlingame, CA, USA.
  • Spektor AC; Collaborative Drug Discovery, Inc., Burlingame, CA, USA.
  • Weatherall C; Collaborative Drug Discovery, Inc., Burlingame, CA, USA.
  • Litterman NK; Collaborative Drug Discovery, Inc., Burlingame, CA, USA.
  • Bunin BA; Collaborative Drug Discovery, Inc., Burlingame, CA, USA.
Methods Mol Biol ; 1755: 197-221, 2018.
Article en En | MEDLINE | ID: mdl-29671272
We are now seeing the benefit of investments made over the last decade in high-throughput screening (HTS) that is resulting in large structure activity datasets entering public and open databases such as ChEMBL and PubChem. The growth of academic HTS screening centers and the increasing move to academia for early stage drug discovery suggests a great need for the informatics tools and methods to mine such data and learn from it. Collaborative Drug Discovery, Inc. (CDD) has developed a number of tools for storing, mining, securely and selectively sharing, as well as learning from such HTS data. We present a new web based data mining and visualization module directly within the CDD Vault platform for high-throughput drug discovery data that makes use of a novel technology stack following modern reactive design principles. We also describe CDD Models within the CDD Vault platform that enables researchers to share models, share predictions from models, and create models from distributed, heterogeneous data. Our system is built on top of the Collaborative Drug Discovery Vault Activity and Registration data repository ecosystem which allows users to manipulate and visualize thousands of molecules in real time. This can be performed in any browser on any platform. In this chapter we present examples of its use with public datasets in CDD Vault. Such approaches can complement other cheminformatics tools, whether open source or commercial, in providing approaches for data mining and modeling of HTS data.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Biología Computacional / Descubrimiento de Drogas / Minería de Datos / Bases de Datos Farmacéuticas / Conjuntos de Datos como Asunto Tipo de estudio: Diagnostic_studies / Prognostic_studies / Screening_studies Idioma: En Revista: Methods Mol Biol Asunto de la revista: BIOLOGIA MOLECULAR Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Biología Computacional / Descubrimiento de Drogas / Minería de Datos / Bases de Datos Farmacéuticas / Conjuntos de Datos como Asunto Tipo de estudio: Diagnostic_studies / Prognostic_studies / Screening_studies Idioma: En Revista: Methods Mol Biol Asunto de la revista: BIOLOGIA MOLECULAR Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos