DrugOn: a fully integrated pharmacophore modeling and structure optimization toolkit

D Vlachakis (1) , P Fakourelis (1) , V Megalooikonomou (2) , C Makris (2) , S Kossida (3, 1)

1 University of Patras
2 Department of Computer Engineering and Informatics [Patras]
3 IGH - Institut de génétique humaine

During the past few years, pharmacophore modeling has become one of the key components in computer-aided drug design and in modern drug discovery. DrugOn is a fully interactive pipeline designed to exploit the advantages of modern programming and overcome the command line barrier with two friendly environments for the user (either novice or experienced in the field of Computer Aided Drug Design) to perform pharmacophore modeling through an efficient combination of the PharmACOphore, Gromacs, Ligbuilder and PDB2PQR suites. Our platform features a novel workflow that guides the user through each logical step of the iterative 3D structural optimization setup and drug design process. For the pharmacophore modeling we are focusing on either the characteristics of the receptor or the full molecular system, including a set of selected ligands.

Mots clés: Modelling; Pharmacophore; Drug design; 3D structure

Domaines: Bio-informatique [q-bio.QM]

D Vlachakis, P Fakourelis, V Megalooikonomou, C Makris, S Kossida. DrugOn: a fully integrated pharmacophore modeling and structure optimization toolkit. PeerJ, 2015, 3, pp.e725. ⟨10.7717/peerj.725⟩. ⟨hal-01163636⟩