Automated combinatorial materials library generation
The Advantages of Combinatorial Library Generation
The complete chemical design space for materials and chemicals is too vast to be examined experimentally, creating a real need for efficient and reliable methods to rationally select the exemplary candidates for experimental testing. Transferring the high-throughput virtual screening paradigm from the life sciences to materials applications can provide critical guidance to experimental work; revealing new structures and compositions that may have been missed by the traditional trial-and-error approach.
Schrödinger's MS Combi allows Materials Science researchers to easily and quickly generate exhaustive structure libraries covering a well-defined chemical space for large scale predictive analysis.
R-group based enumeration:
Enumerate chemical libraries based on a chemical ‘core’ (molecule, cluster, nanostructure, etc.) that is exhaustively combined with user-defined fragment libraries, at user-selected terminal bonds. Different connection points can be combined with separate fragment libraries.
Enumerate chemical libraries based on transmuting elements. Target atomic positions can be selected or all sites of a selected element can be altered. Control the maximum and minimum number of transmutations over the selected atomic sites to define the chemical space.
Exhaustively enumerate the composition of polymer oligomers, by selecting the sequence of the polymer and defining the repeat unit library to be used at the substitution sites.
Citations and Acknowledgements
Schrödinger Release 2016-4: CombiGlide, Schrödinger, LLC, New York, NY, 2016.