CBI学会2021年大会（2021/10/26～28）出展CBI学会2021年大会（2021/10/26～28）に出展します。大会のテーマは「デジタルトランスフォーメーションで目指すライフサイエンス革命～AI駆動型の創薬戦略～」です。 10/26（火）13:00-14:30 にスポンサーセッション「低分子創薬を加速させるメドケムソフトウェアの紹介」を開催します。 ならびに大会期間中、企業セッションを開催します。弊社取扱い製品の機能と応用事例について紹介します。 |
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.