CHEMICAL INFORMATION AND COMPUTATION 2012 NUMBER ONE. 243rd ACS NATIONAL MEETING AND EXPOSITION, SAN DIEGO, CA, MARCH 25-29, 2012

Our 39th ACS report is going to press. Contents list and order forms at http://www.warr.com.

This report has transcripts of 30 papers with colour graphics:

• drug polypharmacology prediction and designi

o drug repurposing

o polypharmacology models for large datasets

o QSARome of GPCRs

• beyond small molecules; pushing the envelope for chemical structure representation

o PubChem advances

o proteins, nucleic acids

o Markush structure search

o non-specific structures, etc.

• recent advances in reaction searching

o reaction databases and novel tools

o multi-step, branched, convergent or linear reactions and associated data

o ELNs and in-house databases

o searching for compounds not yet existing

o automated extraction of reactions from the patent literature

o retrosynthesis and stereoselectivity

• InChI symposium

plus six months' worth of news from 70 companies.

Wendy

Dr. Wendy A. Warr

Wendy Warr & Associates

6 Berwick Court, Holmes Chapel

Cheshire, CW4 7HZ, England

Tel./Fax +44 (0)1477 533837