What is MedChem Studio™?

MedChem Studio™ is an intuitive cheminformatics platform supporting lead identification and
prioritization, de novo design, scaffold hopping and lead optimization.  Quite simply, it is the industry's most advanced data mining and drug design software for medicinal chemists.

The software is divided into four modules – Basic, SAR, Design and ADMET – each of which can be licensed separately.

Data Mining

Intuitive Class Generation
MedChem Studio's class generation technology reproduces the chemist’s reasoning by automatically organizing molecules into chemical families based on shared scaffolds

• Uses maximum common substructures (MCSs) rather than fingerprints, so results are chemically intuitive

• Learns scaffolds from the data rather than reading them from a pre-defined list, so novel structural motifs can be discovered

• Provides an ideal starting point for local QSAR generation, molecule design, and other analysis tasks





Effortless R Table Generation
MedChem Studio can build R tables using just a molecule list as input

• Scaffolds and R groups are determined automatically

• Each fully customizable table can be exported to Excel or other software application

• Option to "explode" R tables combinatorially to generate new virtual product molecules

• NEW! R group pairs allows you to visualize the effects of substitutions on molecule properties or activity

 

Querying and Similarity Screening
MedChem Studio's query feature allows users to search their data using structures pasted from ISIS/Draw or ChemDraw, while its
similarity feature allows them to quickly identify all molecules that are structurally similar to a reference molecule of interest

• Customize scores by modifying the similarity metric or fingerprint type

• View structural basis of scores via molecular highlighting

• Calculate similarities using molecules in the open document or an external file


Activity Cliff Detection
MedChem Studio's Pair SAR feature finds pairs of molecules having similar structures but significantly different values of a key molecule property, such as receptor binding or intestinal permeability

• Similarity calculations are based on MCSs, not fingerprints, allowing intuitive molecule alignments and highlighting of structural differences

• Users can specify a similarity cutoff in exact atom/bond counts, rather than a difficult-to-interpret Tanimoto score

• Navigate pathways of structural changes to uncover important activity patterns

• Facilitate scaffold hopping by quickly identifying all observed changes in a key core structure

Drug Design Capabilities

Reaction Processing and Structural Analog Generation
Powerful, customizable engine allows specification of complex reactions and transformations in SMIRKS and ISIS/Draw formats

• Create large virtual libraries using combinatorial reactions

• Generate structural analogs of a lead molecule based on "activity cliffs" or structural transformation rules developed by medicinal chemists to help guide lead evolution and scaffold hopping

• Apply RECAP and other fragmentation methods to obtain building blocks for use in de novo design