title: A search for specificity in DNA-drug interactions.
abstract: The GRID force field and a principal component analysis have been used in order to predict the interactions of small chemical groups with all 64 different triplet sequences of B-DNA. Factors that favor binding to guanine-cytosine base pairs have been identified, and a dictionary of ligand groups and their locations is presented as a guide to the design of specific DNA ligands.
authors.affiliation: Laboratory of Molecular Biophysics, Oxford, UK.
authors.forename: G
authors.initials: G
authors.lastname: Cruciani
authors.forename: P J
authors.initials: PJ
authors.lastname: Goodford
mesh_terms: D003062:Codon / Q000737:chemistry; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D015335:Molecular Probes / Q000737:chemistry; D009690:Nucleic Acid Conformation; D012984:Software
chemical_list: D003062:Codon; D008024:Ligands; D015335:Molecular Probes; D004247:DNA