PharmaMiner - A New Suite of Tools for Pharmacophore Analysis

presentation · 6 years ago
by Christian Lang (Acelot)
MarvinView Calculator Plugins (logP logD pKa etc...)
PharmaMiner is a new suite of tools to analyze and predict ligand/protein interactions. It consists of four components: PharmaBuilder, PharmaExplorer, PharmaLearner, and PharmaPred. PharmaBuilder analyzes ligand and/or protein datasets in 3D provided as SD or PDB files and forms a "Joint Pharmacophore Space" (JPS) of statistically significant pharmacophoric constellations. PharmaExplorer visualizes the JPS via ChemAxon's MarvinView to gain a deeper understanding of the binding properties. PharmaLearner applies machine learning algorithms to the JPS to create a prediction model and PharmaPred uses this model to screen millions of ligands for potential binding. This talk will discuss each tool in detail via a real-world example from drug discovery. Download slides