Analyzing molecular landscapes using random walks and information theory
Michael Emmerich, BVY Lee, Andreas Bender, E Faddiev, Johannes W. Kruisselbrink, AH Deutz, Eelke van der Horst, Adriaan P. IJzerman, Thomas Bäck · Chemistry Central Journal · 2009
Search heuristics for the in silico discovery of drug candidates have recently received increased attention. Most of these heuristics such as Simulated Annealing and Evolutionary Algorithms gradually improve molecules by exploiting that the similarity in the molecular structure often relates to the similarity in the properties of molecules such as activity against a target. However, it often remains unproven whether such continuity assumptions actually hold. Generally speaking, there is a need to better understand and assess the properties of molecular search landscapes in order to design/choose appropriate optimization methods to search these spaces.