Schrödinger デジタル創薬セミナー: Impacting drug discovery programs with large-scale de novo design

Impacting drug discovery programs with large-scale de novo design


シュレーディンガーは近年、大規模な合成に注意を払ったde novoデザイン手法(AutoDesigner)と厳密な自由エネルギーに基づくスコアリング手法(Active Learning FEP+)を組み合わせ、小分子の効力と選択性を最適化するためのワークフローの開発を主導しています。この技術の最新の進展では、R-グループの設計を超えてコアの探索に進化し、初期のヒット同定の取り組みや代替系列の発見に拡張されました。

本セミナーでは、重要なデザインの課題を克服し、プログラムを加速させた、 de novoデザイン技術の最新事例を紹介します。



  • AutoDesignerと他の一般的なデザイン手法の実際の比較。化学的なスペースの探索、費やされた時間、デザインの目標の達成能力の評価を含む。
  • AutoDesignerを使用したヒット同定中の新しいコアの設計。
  • AutoDesignerを使用したhit-to-leadおよびリード最適化におけるR-グループの設計。
  • 分子接着剤の効力と選択性の向上の例、およびde novoデザインを使用して知的財産権を強化する例。
  • 技術を薬物探索プログラムに適用するための要件とベストプラクティス。

Our Speakers

Pieter Bos, PhD

Principal Scientist II, Schrödinger

Pieter Bos is a principal scientist and product manager of AutoDesigner and De Novo Design workflows. At Schrödinger, his main focus is the research, development and optimization of automated compound design algorithms. Lead scientist for the design and execution of enumerated drug molecule libraries for internal and collaborative drug design projects. He received his Ph.D. in Synthetic Organic Chemistry from the University of Groningen in the laboratory of Prof. Ben Feringa. Prior to joining Schrödinger, he worked as a postdoctoral researcher in synthetic methodology development at Boston University (Prof. John Porco and Prof. Corey Stephenson) and small molecule drug discovery at Columbia University (Prof. Brent Stockwell.).

Sathesh Bhat, PhD

Executive Director, Schrödinger

Sathesh Bhat, Ph.D., executive director in the therapeutics group, joined Schrödinger in 2011. He is responsible for overseeing computational chemistry efforts on internal and partnered drug discovery programs at Schrödinger. Previously, Sathesh worked at both Merck and Eli Lilly leading computational efforts in several drug discovery programs. He obtained his Ph.D. from McGill University, which involved developing structure-based methods to predict binding free energies. Sathesh has co-authored multiple patents and publications and continues to publish on a wide variety of topics in computational chemistry.

Gang Wang, PhD

Principal Scientist II, Schrödinger

Gang Wang is a principal scientist in the therapeutics group at Schrödinger where he is responsible for drug discovery project execution as a medicinal chemist. Prior to Schrodinger, Gang worked at Revolution Medicines and PTC Therapeutics. He received his Ph.D. from University of Texas at Austin.