Retrosynthesis in the AI era: opportunities and pitfalls. Sep 23, 2020 скачать в хорошем качестве

Retrosynthesis in the AI era: opportunities and pitfalls. Sep 23, 2020

Quentin Perron (CSO & Co-Founder at Iktos) will give a scientific presentation about the principles, approaches, limitations & pitfalls of AI for retrosynthesis. An introduction to "Spaya", the AI-based solution for Computer Aided Synthesis Planning (CASP) developed by Iktos, its main features and scope of applications will be provided to the audience. A live demo of the software will also be performed followed by a Q&As session. #Spaya #CASP #Chemspace #Iktos #retrosynthesis #QuentinPerron 0:00 General info about webinar rules 1:30 Chemspace introduction by CEO Yurii Moroz. 3:43 Speaker’s introduction: Dr. Quentin Perron, Co-Founder & CSO at Iktos 5:01 Here we go! Iktos – Facts and Figures 6:09 The concept of Retrosynthetic Analysis. Challenges. 6:48 Retrosynthesis – is it too complex? 7:08 Numerous research efforts to find a solution 7:42 Two main approaches to the problem: Expert-based & Data-driven 8:07 Overview of retrosynthesis technology: Databases, Algorithm & Interface 9:14 Algorithm for retrosynthesis technology: Disconnection prediction 10:27 How to extract reaction templates? 10:31 The reactions database selection 10:49 Data preparation requires particular attention 11:57 Data preparation operated in a week 12:57 Template-based disconnection prediction 13:38 Disconnection prediction network 14:10 Algorithm for retrosynthesis technology: Reaction feasibility 14:18 Application of the template 15:36 Solution: filter forward reactions 16:46 Proprietary filter developed by Iktos 18:12 What about chemoselectivity? 21:33 What about protecting group strategies? 22:25 Community enrichment 22:56 Algorithm for retrosynthesis technology: Search strategy 23:09 Reinforcement learning formalism 23:39 Monte Carlo tree search Algorithm with memory 24:57 Interface for retrosynthesis technology 25:02 UX/UI: ranking 26:05 UX/UI: clustering 27:01 Spaya offers: #1 Route search 27:34 Spaya offers: #2 Advance search 28:28 Spaya API – Beta version 29:46 Spaya API connected to generative models 30:32 Spaya batch retrosynthesis 31:17 Spaya custom implementation 32:08 Spaya demonstration – try it, it’s free! 32:29 Online Spaya demonstration 37:30 We need your feedback! 39:16 Q&A session