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Chemistry / Information science / Computational chemistry / Bioinformatics / Chemical database / Virtual screening / Chemical similarity / Cluster chemistry / OpenEye Scientific Software / Science / Cheminformatics / Drug discovery


Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits
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City

MAP4K4 Using Fragment / South San Francisco / Kuntz / New York / Santa Fe / /

Company

OpenEye Scientific Software / Novartis / Ligand / CRC Press / Ndubaku CO / Genentech / Creative Commons / /

Country

United States / Australia / Singapore / /

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Facility

Novartis Institute / Genomics Institute / /

IndustryTerm

similarity algorithm / chemical informatics / chemical compounds / established docking protocols / chemical intuition / physico chemical properties / heuristic algorithm / in-house software / chemical followup / chemical diversity / chemical structure / chemical follow-up / chemical clustering methods using graph / /

NaturalFeature

Software Castle Hill / /

OperatingSystem

UNIX / Linux / /

Organization

LE / Genomics Institute / Novartis Research Foundation / Novartis Institute for Tropical Disease / /

Person

Jarvis Patrick / Ai / Jeff Blaney / Nicholas Skelton / Max npAi / William Young / Harald Mauser / Neil Taylor / /

Position

investigator / author / /

Product

Mauser / /

ProgrammingLanguage

Java / FP / K / ML / /

ProvinceOrState

California / New Mexico / /

PublishedMedium

Machine Learning / /

RadioStation

Giannetti AM / /

Technology

Genomics / heuristic algorithm / Bioinformatics / X-ray / Linux / UNIX / API / Atom-Atom-Path similarity algorithm / perl / machine learning / Operating system / pdf / drug discovery / SE algorithm / Java / crystallization / Chemoinformatics / similarity algorithm / DISE algorithm / computed using the heuristic algorithm / /

URL

http /

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