glare 1.0b

GLARE is a free software that facilitates and improves the design of chemical combinatorial libraries. This program reduces or eliminates the time a combinatorial chemist spends examining reagents which a priori cannot be part of a 'good library'. The principal objective of the algorithm behind GLARE is to provide a combinatorial set of virtual products that satisfies user defined filtering rules. Another objective is to maximize the number of reagents to give the synthetic chemist as many choices as possible and to enable subsequent filtering steps. GLARE can optimize the combinatorial product set based on multi-criterion (multi objectives optimization) such as the total molecular weight, the calculated logP, the polar surface area, the number of h-bond acceptors and donors, etc.

Requirements:	No special requirements
Platforms:	*nix, Linux
Keyword:	Acceptors,  Based,  Choices,  Donors,  Enable,  Filtering,  Hbond,  Maximize,  Multicriterion,  Number,  Optimize,  Polar,  Product,  Rules,  Steps,  Subsequent,  Surface,  Synthetic
Users rating:	0/10