Biologics By Design Asia 2022 開催 7/28(木)にMOEによる生物学的製剤の設計支援にフォーカスした1日シンポジウム「Biologics by Design Asia 2022」を開催します。 このシンポジウムでは、午前中にMOEのタンパク質・抗体に関連する機能のワークショップを行い、午後は研究講演会を行います。午前中のワークショップは、日本語、英語、中国語の各言語で行い、午後の研究講演会は英語で行われます。 スケジュールと申込みはBiologics by Design Asia 2022の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.