Continuous molecular fields and the concept of molecular co-fields in structure–activity studies

Abstract

The analysis of information on the spatial structure of molecules and the physical fields of their interactions with biological targets is extremely important for solving various problems in drug discovery. This mini-review article surveys the main features of the continuous molecular fields approach and its use for analyzing structure–activity relationships in 3D space, building 3D quantitative structure–activity models and conducting similarity based virtual screening. Particular attention is paid to the consideration of the concept of molecular co-fields and their use for the interpretation of 3D structure–activity models. The principles of molecular design based on the overlapping and the similarity of molecular fields with corresponding co-fields are formulated.