Cambridge Healthtech Institute 제1회

Artificial Intelligence for Early Drug Discovery
(Drug Discovery 초기 단계용 인공지능)

병용 가능한 화합물과 약제의 식별 및 최적화를 위한 AI와 기계학습의 활용법

2019년 4월 12일


Drug Discovery 초기 단계용 인공지능(AI)을 테마로 한 이 심포지엄에서는 화학, 표적 발견, 약물 대사와 약물 동태(DMPK), 독물학 등의 전문가가 한자리에 모여 약제 설계 및 리드 화합물 최적화 등의 분야에서 최근 많이 이용되고 있는 컴퓨터, AI 모델, 기계학습 알고리즘, 데이터마이닝 등에 대해 논의합니다. 당일에는 Drug Discovery 분야에서 AI 이용의 최신 동향을 소개하는 입문편 레벨 세션에 이어 사례 연구 및 연구 성과를 이용하여 첨단 컨셉을 소개하는 세션 등이 진행됩니다.

Final Agenda

Friday, April 12

7:30 am Registration Open and Morning Coffee

약제 설계를 위한 AI

7:55 Welcome and Opening Remarks

Tanuja Koppal, PhD, Conference Director

8:00 Fast Molecular Electrostatic Surfaces Using Artificial Intelligence

Marcel Verdonk, PhD, Senior Director, Computational Chemistry & Informatics, Astex Pharmaceuticals

Electrostatic complementarity between protein and ligand is critically important to obtain optimal affinity. Here, we present a method that uses graph convolutional deep neural network technology to generate near-QM quality molecular electrostatic potential (ESP) surfaces for small molecules in a fraction of a second. We will demonstrate the utility of this approach, alongside methodology we have developed for generating fast QM-trained ESP surfaces for proteins as part of Astex’s fragment-based drug discovery (FBDD) platform.

8:30 Nature-Inspired de novo Drug Design with AI

Gisbert Schneider, PhD, Professor, Computer-Assisted Drug Design, Department of Chemistry and Applied Biosciences, ETH Zurich

Drug discovery is inspired by natural products. We present automated de novo design for generating novel synthesizable compounds by transfer learning from natural product templates. The chemical synthesis and biological testing positively advocate this AI concept for prospective application in medicinal chemistry. This presentation will provide first disclosure of prospective natural product-inspired drug design with AI technology.

9:00 Networking Coffee Break

리드 화합물 최적화와 작용기서 연구를 위한 AI

9:30 CASE STUDY: The Power of Networks: Network-Driven Drug Discovery (NDD) and New Chemical Entities

Sree Vadlamudi, PhD, Business Development, Programme Manager, e-Therapeutics plc

10:00 CASE STUDY: An Artificial Intelligence Platform for Predicting Voltage Gated Sodium (NaV) Channel Inhibition

Anil Nair, PhD, Vice President, in silico Drug Discovery, Icagen

10:30 CASE STUDY: Combining Systems Biology and AI for Intelligent Drug Design

Aurélien Rizk, PhD, CTO, InterAx

11:00 Sponsored Presentation (Opportunity Available)

11:15 Luncheon Presentation (Sponsorship Opportunity Available) or Enjoy Lunch on Your Own

12:00 pm Session Break

조기 의사결정을 지원하는 AI

1:00 Chairperson’s Remarks

Ron Alfa, MD, PhD, Vice President, Discovery & Product, Recursion Pharmaceuticals

1:05 Re-Imagining Drug Discovery through AI

Ron Alfa, MD, PhD, Vice President, Discovery & Product, Recursion Pharmaceuticals

Massively expanding and accelerating traditional approaches like phenotypic screening provide a feasible near-term solution to bringing substantial improvements to the efficiency of discovery and development efforts. This talk will detail how Recursion sees the use of AI in drug discovery and will describe some technical strategies to accelerate discovery using AI, including our image-based phenotypic screening platform. The use of deep learning models to build predictive tools for multiple stages in the drug discovery pipeline will be discussed.

1:35 Design of an Artificial Intelligence System for Drug Discovery

Istvan Enyedy, PhD, Principal Scientist, Biogen

Artificial intelligence systems have the potential of accelerating drug discovery by increasing the time scientists spend on designing the candidate for development. Multiple machine learning models can be used for driving multiparameter optimization. The use of statistical analysis of the machine learning models in an AI system provides information about the reliability of the predictions and helps in the decision-making process.

2:05 Sponsored Presentation (Opportunity Available)

2:35 Networking Refreshment Break


3:05 FEATURED PRESENTATION: A Case Study in Machine Learning: Integrating Metabolism, Toxicity, and Real-World Evidence

S. Joshua Swamidass, MD, PhD, Assistant Professor, Department of Immunology and Pathology, Division of Laboratory and Genomic Medicine; Faculty Lead, Translational Informatics, Institute for Informatics, Washington University

Many medicines become toxic only after bioactivation by metabolizing enzymes, sometimes into chemically reactive species. Idiosyncratic reactions are the most difficult to predict, and often depend on bioactivation. Recent advances in deep learning can model bioactivation pathways with increasing accuracy, and these approaches are giving us deeper understanding of why some drugs become toxic and others do not. At the same time, deep learning can be used to understand drug toxicity as it arises in clinical data and why some patients are affected, but not others.

3:35 Modeling in Drug Metabolism for Drug Design and Development

Hao Sun, PhD, Principal Pharmacokineticist, DMPK, Seattle Genetics

Several categories of modeling approaches have been applied to drug metabolism. The talk will focus on: 1. structure-based molecular modeling with crystal structures of drug metabolizing enzymes for drug design and lead optimization; 2. data mining of high-resolution mass spectrometric data for metabolite identification; 3. pharmacokinetic modeling for preclinical in vivo study design; and 4. PK/PD modeling for dose prediction. These modeling approaches have significantly improved efficiency in drug metabolism-focused drug discovery and development.

4:05 Quantitative Prediction of Complex Drug-Drug Interactions Involving CYP3A and P-glycoprotein: A Case Study of Anticancer Drug Bosutinib

Shinji Yamazaki, PhD, Department of Pharmacokinetics, Dynamics and Metabolism, La Jolla Laboratories, Pfizer Worldwide Research and Development

Physiologically-based pharmacokinetic (PBPK) modeling is a powerful tool to quantitatively predict DDIs based on drug-dependent physicochemical and pharmacokinetic parameters with drug-independent physiological parameters. There is growing emphasis in developing PBPK models to assess potential risks on DDIs of new molecular entities. This presentation highlights a quantitative PBPK modeling approach to understand complex DDIs of bosutinib via not only CYP3A-mediated metabolism but also P-glycoprotein-mediated efflux on absorption.

4:35 Close of Conference

* 주최측 사정에 따라 사전 예고없이 프로그램이 변경될 수 있습니다.