Ligand-based virtual screening has become a standard technique for the efficient discovery of bioactive small molecules. Following assays to determine the activity of compounds selected by virtual screening, or other approaches in which dozens to thousands of molecules have been tested, machine learning techniques make it straightforward to discover the patterns of chemical groups that correlat...

The design of biologically active compounds from ligand-free protein structures using a structure-based approach is still a major challenge. In this paper, we present a fast knowledge-based approach (HS-Pharm) that allows the prioritization of cavity atoms that should be targeted for ligand binding, by training machine learning algorithms with atom-based fingerprints of known ligand-binding poc...

this paper works on the concept of flatness and its practical application for the design of an optimal transient controller in a synchronous machine. the feedback linearization scheme of interest requires the generation of a flat output from which the feedback control law can easily be designed. thus the computation of the flat output for reduced order model of the synchronous machine with simp...

In this paper, a mixed-integer linearized programming (MINLP) model is presented to design a group layout (GL) of a cellular manufacturing system (CMS) in a dynamic environment with considering production planning (PP) decisions. This model incorporates with an extensive coverage of important manufacturing features used in the design of CMSs. There are also some features that make the presented...