• DeepSurf: A surface-based deep learning approach for the prediction of ligand binding sites on proteins

    1 month ago - By Oxford Journals

    AbstractMotivationThe knowledge of potentially druggable binding sites on proteins is an important preliminary step towards the discovery of novel drugs. The computational prediction of such areas can be boosted by following the recent major advances in the deep learning field and by exploiting the increasing availability of proper data.ResultsIn this paper, a novel computational method for the prediction of potential binding sites is proposed, called DeepSurf. DeepSurf combines a surface-based representation, where a number of 3 D voxelized grids are placed on the protein's surface, with...
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  • SWOTein: a structure-based approach to predict stability Strengths and Weaknesses of prOTEINs

    1 month ago - By Oxford Journals

    AbstractMotivationAlthough structured proteins adopt their lowest free energy conformation in physiological conditions, the individual residues are generally not in their lowest free energy conformation. Residues that are stability weaknesses are often involved in functional regions, whereas stability strengths ensure local structural stability. The detection of strengths and weaknesses provides key information to guide protein engineering experiments aiming to modulate folding and various functional processes.ResultsWe developed the SWOTein predictor which identifies strong and weak...
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