A QUANTUM MOLECULAR SIMILARITY APPROACH TO ANTI-HIV ACTIVITY

Our quantum molecular similarity approach, which emphasizes the variat ion of the outer-valence electron density rather than the bonding topo logy, is applied to four series of molecules showing anti-HIV activity . Applying our techniques to the virology data of a family of anti-HIV 1 phospholipids, bioactive molecules are shown to be similar to one a nother but dissimilar to those that are inactive, and vice versa. We h ave been able to make a number of successful predictions. In the case of structurally diverse non-nucleoside reverse transcriptase inhibitor s, fragments are identified which are possibly important for recogniti on by the enzyme. A study of masked phosphate derivatives of the nucle oside analogue d4T leads to the successful prediction of a highly acti ve compound. Lastly, a particularly simple pattern emerges from the to xicity data for a further group of phospholipids. (C) 1998 Elsevier Sc ience B.V.