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

Описание: 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