3d academic adaptive algorithm all-qsar applicability art artemisinin automated backpropagation binary bioactivity cancer categorization chem-bioinformatics chemical chemoinformatics chemometics chemometrics cluster comfa comparative computational cox cpp data database delivery descriptors design discovery domain drug drugbank druglike evolutionary exclusion free-wilson fuzzy gaba gapls general generation genetic grant guided hierarchic history hiv hybrid interface knapsack knn lazy lead leadlike learners learning lenient letter lfer linear method mlr modelling molecular multidimensional multiobjective multiple multivariable multivariate mutation neighborhood network neural object-oriented of operator optimization paradigm parallel partition pcra phenol piece-wise pls preparation programming publish qsar qspr ranking regression resonance resource review robust rules search selection self-organizing set similarity simplex sphere supervised system test-data theory toxic trouble universal unsupervised validation variable workflow