Molecular Diversity

, Volume 14, Issue 1, pp 193–200

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

  • Roman Kombarov
  • Andrea Altieri
  • Dmitry Genis
  • Mikhail Kirpichenok
  • Valeriy Kochubey
  • Natalia Rakitina
  • Zoya Titarenko
Short Communication

DOI: 10.1007/s11030-009-9157-5

Cite this article as:
Kombarov, R., Altieri, A., Genis, D. et al. Mol Divers (2010) 14: 193. doi:10.1007/s11030-009-9157-5

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.

Keywords

Scaffold designCompound librariesNatural productsDiversity

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

Supplementary material

11030_2009_9157_MOESM1_ESM.txt (3 kb)
ESM (txt 4 kb)

Copyright information

© Springer Science+Business Media B.V. 2009

Authors and Affiliations

  • Roman Kombarov
    • 1
  • Andrea Altieri
    • 1
  • Dmitry Genis
    • 1
  • Mikhail Kirpichenok
    • 1
  • Valeriy Kochubey
    • 1
  • Natalia Rakitina
    • 1
  • Zoya Titarenko
    • 1
  1. 1.ASINEX LtdMoscowRussia