CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking

These are structures of all molecules generated by CReM-dock and REINVENT for a number of protein targets as well as reference compounds from ChEMBL. Files contain additional information such as docking scores, SA scores, calculated physicochemical properties, etc.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2025-03-11
DOI
https://doi.org/10.5281/zenodo.15007399
Primary Topic
Prenatal Screening and Diagnostics
Type
article
Field-Weighted Citation Impact
0.00
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article

CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking

Zenodo (CERN European Organization for Nuclear Research)
Prenatal Screening and Diagnostics
article

CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking

article en

Abstract

These are structures of all molecules generated by CReM-dock and REINVENT for a number of protein targets as well as reference compounds from ChEMBL. Files contain additional information such as docking scores, SA scores, calculated physicochemical properties, etc.

Zenodo (CERN European Organization for Nuclear Research)
Palacký University Olomouc (CZ)
Industry, innovation and infrastructure
Openalex Percentile: Top 43%
Prenatal Screening and Diagnostics
DOIOpen Access PDFOpenAlex
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CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking · Zenodo (CERN European Organization for Nuclear Research) (2025) | TGRS Research Map | TGRS