Library Design, Synthesis Prioritization & DQA — Hands-on

Learn how to design, score and prioritize small molecule libraries that are both chemistry realistic and project relevant. This module focuses on focused and diverse library strategies, multiparameter profiles, synthesis feasibility signals and practical design quality assessment (DQA) so that project teams receive libraries they can actually progress.

Library Design Synthesis Prioritization & DQA

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Session Index

Session 1 — Library Design Strategies & Chemotypes Session 2 — Scoring, Ranking & Multiparameter Profiles Session 3 — Synthesis Feasibility, Retrosynthesis & DQA Session 4 — Mini Capstone: Library Design & Prioritization

Session 1

Fee: Rs 8800

Library Design Strategies & Chemotypes

Roles of libraries across discovery stages

HTS, fragment, focused and follow up sets hit expansion vs exploratory libraries library objectives and constraints

Chemotypes, scaffolds and enumeration basics

core scaffolds and R group positions enumeration rules and patterns chemical space coverage vs focus

Diversity, similarity and property space views

similarity metrics and clustering physchem filters and sweet spots balancing novelty with known space

Session 2

Fee: Rs 11800

Scoring, Ranking & Multiparameter Profiles

Scoring functions for library members

simple potency or activity proxies physchem and ADMET score components synthetic accessibility signals at high level

Multiparameter optimization and MPO style scores

combining properties into MPO functions visualizing trade offs and Pareto ideas rule based cutoffs vs soft scores

Ranking, clustering and representative selection

rank lists with diversity constraints picking cluster representatives shortlists for screening and synthesis

Session 3

Fee: Rs 14800

Synthesis Feasibility, Retrosynthesis & DQA

Synthesis feasibility concepts for library design

building block availability thinking simple route complexity signals what synthetic teams typically flag

Retrosynthesis hints and simple feasibility scores

rule based and ML style feasibility scores using vendor and building block catalogs flags for difficult functional groups

Design Quality Assessment (DQA) for libraries

checklists for design quality traffic light views for risk dimensions summary metrics for project review

Session 4

Fee: Rs 18800

Mini Capstone: Library Design & Prioritization

Framing a small library brief for a target or series

Theory + Practical

Designing, scoring and filtering a candidate library

enumeration of a focused set MPO scoring and diversity checks feasibility and DQA traffic lights

Deliverables: library proposal and DQA summary

spreadsheet or table of candidates plots for property and diversity views two to three slide library summary deck

PDF

Library Design, Synthesis Prioritization & DQA Training | Library Strategy, Feasibility & Quality

Library Design, Synthesis Prioritization & DQA — Hands-on