hosted by
publicationslist.org
    

Vellarkad N Viswanadhan


sadhak100@hotmail.com

Books

2001

Journal articles

2011
Vellarkad N Viswanadhan, Rajesh Hariharan, Vitukudi N Balaji (2011)  Atom type preferences, structural diversity, and property profiles of known drugs, leads and non-drugs: A comparative assessment   ACS Comb. Sci 13: 327-336  
Abstract: A new characterization of known drug, lead, and representative nondrug databases was performed taking into account several properties at the atomic and molecular levels. This characterization included atom type preferences, intrinsic structural diversity (Atom Type Diversity, ATD), and other well-known physicochemical properties, as an approach for rapid assessment of druglikeness for small molecule libraries. To characterize ATD, an elaborate united atom classification, UALOGP (United Atom Log P), with 148 atom types, was developed along with associated atomic physicochemical parameters. This classification also enabled an analysis of atom type and physicochemical property distributions (for calculated log P, molar refractivity, molecular weight, total atom count, and ATD) of drug, lead, and nondrug databases, a reassessment of the Ro5 (Rule of Five) and GVW (GhoseViswanadhan Wendoloski) criteria, and development of new criteria and ranges more accurately reflecting the chemical space occupied by small molecule drugs. A relative druglikeness parameter was defined for atom types in drugs, identifying the most preferred types. The present work demonstrates that drug molecules are constitutionally more diverse relative to nondrugs, while being less diverse than leads.
Notes:
2010
2008
2007
2006
2005
2004
2002
2001
2000
1999
1998
1997
1996
1994
1993
1992
1991
1990
1989
1988
1987
1986
1985
1984
1983
1982
1980

Book chapters

2001
1999
1985
1984
1982

PhD theses

1982

Masters theses

1977
Powered by PublicationsList.org.