BioSolveIT Drugathon 2022 開催 7/6(水)に、創薬のためのバーチャル・ハッカソン・イベント「BioSolveIT Drugathon 2022」を開催します。 世界中の創薬研究者が一つの標的タンパク質を用いて新規リガンドを共同で設計・探索する試みです。7/7(木) 16:15から弊社が日本語でBioSolveIT社アプリケーションについて紹介します。 詳細はウェブサイトをご参照ください。 |
Database AutoPH4: pharmacophore analysis of multiple protein structures
Chris Williams (Chemical Computing Group ULC)
Abstract: An automated approach to summarize pocket shapes and binding hot-spots from a collection of protein structures is presented. Pocket shapes are described using pocket volumes derived from Alpha Sites and molecular surfaces. Binding hot-spots are located using pharmacophore features generated by AutoPH4. Collections of pocket volumes and pharmacophores are analyzed using feature densities which map onto a universal grid the fraction of structures that possess a given feature at each point in space. Regions with high pharmacophore feature densities identify the most persistent interaction binding hot-spots over the collection of structures. Pocket volume densities detect and classify binding site regions into core pockets and sub-pocket regions. Fingerprints that represent pocket shape, sub-pocket presence and pharmacophore feature presence are derived and used to cluster and classify multiple protein structures using standard fingerprint clustering tools. Application of the method to fragment-based drug design, minor pocket detection, selectivity mapping, binding-mode classification and custom docking scoring function creation is presented.