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BioCores: identification of a drug/natural product-based privileged structural motif for small-molecule lead discovery

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Abstract

The analysis of known drugs (Comprehensive Medicinal Chemistry database (2008 version): http://www.mdl.com/products/knowledge/medicinal_chem/index.jsp) and natural products (Koch et al., Proc Natl Acad Sci USA 102:17272–17277, 2008) has led to the identification of privileged saturated and aromatic heterocyclic ring pairs that we have termed as “BioCores.” This article explains how the BioCores can be used for the design of novel lead-like scaffolds.

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Abbreviations

NCE:

New chemical entity

ADMET:

Absorption, Distribution, Metabolism, Excretion, and toxicity

HTS:

High throughput screening

IP:

Intellectual property

NP:

Natural product

C–C:

Carbon–Carbon

C–N:

Carbon–Nitrogen

C–O:

Carbon–Oxygene

C–S:

Carbon–Sulfur

MDL:

Molecular daylight systems

SCD:

Screening compound directory

SSS:

Sub-structure search

CMC:

Comprehensive medicinal chemistry

Da:

Daltons

MW:

Molecular weight

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Authors and Affiliations

  1. ASINEX Ltd, 20 Geroev Panfilovtzev Str. Bldg 1, Moscow, 125480, Russia

    Roman Kombarov, Andrea Altieri, Dmitry Genis, Mikhail Kirpichenok, Valeriy Kochubey, Natalia Rakitina & Zoya Titarenko

Authors
  1. Roman Kombarov
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  2. Andrea Altieri
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  3. Dmitry Genis
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  4. Mikhail Kirpichenok
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  5. Valeriy Kochubey
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  6. Natalia Rakitina
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  7. Zoya Titarenko
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Corresponding author

Correspondence to Roman Kombarov.

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Kombarov, R., Altieri, A., Genis, D. et al. BioCores: identification of a drug/natural product-based privileged structural motif for small-molecule lead discovery. Mol Divers 14, 193–200 (2010). https://doi.org/10.1007/s11030-009-9157-5

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  • DOI: https://doi.org/10.1007/s11030-009-9157-5

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