Molecular Property Diagnostic Suite Compound Library (MPDS-CL): a structure-based classification of the chemical space-Reference-Cited by-同舟云学术

Molecular Property Diagnostic Suite Compound Library (MPDS-CL): a structure-based classification of the chemical space

Published:2023-10-30 Issue: Volume: Page:
ISSN:1381-1991
Container-title:Molecular Diversity
language:en
Short-container-title:Mol Divers

Author:

John Lijo,Nagamani Selvaraman,Mahanta Hridoy Jyoti,Vaikundamani S.,Kumar Nandan,Kumar Asheesh,Jamir Esther,Priyadarsinee Lipsa,Sastry G. Narahari

Funder

Department of Biotechnology, Ministry of Science and Technology, India

Publisher

Springer Science and Business Media LLC

Subject

Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Drug Discovery,Molecular Biology,General Medicine,Information Systems,Catalysis

Link

https://link.springer.com/content/pdf/10.1007/s11030-023-10752-1.pdf

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3. Warr WA, Nicklaus MC, Nicolaou CA, Rarey M (2022) Exploration of ultralarge compound collections for drug discovery. J Chem Inf Model 62(9):2021–2034. https://doi.org/10.1021/acs.jcim.2c00224

4. Koch MA, Schuffenhauer A, Scheck M, Wetzel S, Casaulta M, Odermatt A, Ertl P, Waldmann H (2005) Charting biologically relevant chemical space: a structural classification of natural products (SCONP). Proc Natl Acad Sci USA 102(48):17272–17277. https://doi.org/10.1073/pnas.0503647102

5. Pracht P, Bohle F, Grimme S (2020) Automated exploration of the low-energy chemical space with fast quantum chemical methods. Phys Chem Chem Phys 22(14):7169–7192. https://doi.org/10.1039/C9CP06869D

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