Library design in combinatorial chemistry by Monte Carlo methods

摘要

Methods for generating multiple rounds of combinatorial libraries, which use Monte Carlo methods to search the multi-dimensional composition and non-composition space of variables in combinatorial chemistry; the combinatorial libraries generated and screened by such Monte Carlo methods; and an apparatus for generating and screening such libraries robotically. The process involves preparing a first set of samples, then changing the composition and non-composition variables of the samples using Monte Carlo sampling methods, and accepting proposed new samples according to a detailed balance acceptance criterion.