Computer-aided Drug Design-Chemistry

Services & Solutions

News & Events

Career

Small Molecule

WuXi TIDES(Oligonucleotide and Peptide CRDMO Service)

C"R"DMO

CR"DM'O

Computer-aided Drug Design

Carbohydrate Chemistry

Nucleoside/tide

Macrocyclic Chemistry

Boron Chemistry

Steroids Chemistry

Nanomedicine

Computer-aided Drug Design

Library

Compound Management

Reaction Condition Screening

Fluorescent Bio-probe and Labeling

Quantum Mechanics

Late Stage Functionalization

Catalysis Screening

Custom Synthesis

Discovery Process Chemistry

Bio-transformation

Impurity Proofing

Isotopic Labeling Chemistry

Crystallization Platform

Analysis & Purification

Fluorine Chemistry

PROTAC <sup>®</sup> Platform

Flow Chemistry Service

Electrochemistry

Photoredox Chemistry

CADD Service Highlights

The IDSU CADD (Computer-Aided Drug Design) platform provides services for the rapid assessment of chemical entities to guide and speed up the early-stage drug discovery process.

Integrated Service for Drug Discovery

Virtual Screening

Structure-based Drug Design

Ligand-based Drug Design

Integrated Service for Drug Discovery

The CADD platform provides integrated drug discovery services till the IND stage using CADD techniques and in-house AI/ML tools. The typical milestones of CADD service include: target validation, hit identification, Hit to Lead, lead optimization and etc.

Virtual Screening

Virtual screening (VS) is a computational technique used in drug discovery to search real or virtual libraries of small molecules in order to identify those structures which are most likely to bind to a drug target.

Approaches:

Docking-based screening

Pharmacophore-based screening

Shape-based screening

Fingerprint-based screening

Libraries:

WuXi HTS set (300k)

Mcule Purchasable (8.8M)

WuXi GalaXi virtual library (2.3 billion)

Enamine REAL virtual library (3.4 billion)

Structure-based Drug Design

Structure-based drug design is the design and optimization of a chemical structure, based on available protein target information, with the goal of identifying a compounds suitable for biological testing, leading to a drug candidate.

Ligand-based Drug Design

Providing crucial insights into the nature of drug-target interactions and predictive models suitable for lead compound optimization in the absence of 3D structures of potential drug targets