Profacgen

Profacgen provides 3D-QSAR pipeline that enables researchers to effectively perform force field calculations requiring three-dimensional structures of a training set (with known activities measured experimentally). The created data space is then reduced by feature extraction and a following machine learning method. Our workflow includes biological data analysis, optimization of 3D structure of the biomolecules, determination of bioactive conformations of biomolecules, calculation of molecular interaction energy fields, 3D QSAR model generation and validation, etc. This one-step 3D-QSAR workflow aims to help researchers identify determinants for biological activities of small molecules, optimize existing leads for improved activities, and predict the biological activities of untested compounds.