Research Informatics & In Silico Drug

Discovery

Research Informatics & In Silico Drug

The vast amount of data generated during drug discovery, both internally and externally, demands that data informatics be at the forefront of the research process. At LAXAI, our research informatics department seamlessly integrates the disciplines of computational chemistry, bioinformatics, systems integration, data management, and support informatics to deliver cutting-edge in silico drug discovery solutions.

Our Computational Chemistry team excels in research informatics and in silico drug discovery design efforts in collaboration with medicinal chemistry, biology, and DMPK teams by conducting molecular modelling studies. The LAXAI team extensively utilizes in-house expertise in software development and chemo-curation to drive molecular designs. Our services include:

Featured Services

Quantitative Structure-Activity Relationship Modelling

We provide QSAR modelling services that use statistical and computational methods to relate the chemical structure of a molecule to its biological activity. Our team develops

Compatibility Studies

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Protein Structure-Based Drug

Our computational approach to protein structure-based drug design involves identifying the three-dimensional structure of a protein target and designing small molecules that can bind to specific regions

Ligand-Based Drug

Ligand-based drug design involves the use of known ligands or molecules that bind to the protein target of interest as a starting point for designing new compounds. This approach

Fragment-Based Drug

This allows our researchers to identify small, simple compounds that can bind to a protein target and use these fragments as a starting point to design larger, more potent drug molecules with high affinity and

Homology Modelling

Our team utilizes homology modelling to study the function and interactions of proteins with other molecules. This approach guides the design of experiments to test the protein’s properties and aids in the

Chemo-Informatics Analysis

Chemo-informatics analysis is a powerful tool for predicting the properties and behaviour of chemicals based on their molecular structures. Our team uses this approach to analyse large datasets of

De novo designs

De novo design involves designing new molecules or materials from scratch using computer algorithms to generate novel structures that meet specific design criteria, such as desired biological activity, physical