CADD (computer-aided drug design) and Informatics Services

We provide wide range of standalone and integrated CADD & Informatics services to enable candidate progression at every stage of the program.

We follow a holistic approach to discovery projects by studying the target of interest and the different pathways. We have standardized procedures and highly-skilled scientists for solving complex problems related to discovery. The CADD facility routinely supports discovery projects starting from target identification to clinical positioning of the candidate compound. We have a wide range of tools available for compound optimization. Also, we have proven expertise in collaborative small molecule, PROTAC and peptide drug discovery projects.

Speak to our experts

Various Techniques and Tools, CADD & Informatics

Virtual Screening

Virtual screening is a powerful modeling technique to identify novel hit compounds in any discovery program. It is routinely deployed in drug discovery projects for compound ideation and conceptualization. Virtual screening has multiple applications including hit scouting and hit-to-lead optimization.

The techniques deal with computational or in silico analog of biological screening to score, rank, and/or filter a set of structures using one or more computational procedures. This helps to decide which compounds to screen, which libraries to synthesize, and which compounds to purchase from an external source. Virtual screening uses both structures, ligand or compound-guided computational methods, or a combination of both.

We have access to more than two billion commercially available compounds’ databases. This database is routinely used to carry out virtual screening studies to facilitate the compound design and ideation.

Structure-based Design Approach

Structure-based design approach exploits disease-related targets by experimentally determining 3-dimensional structure (e.g. X-ray, NMR, or Cryo-EM) or homology model (in case of unavailability of experimental structure). This method is performed to predict the binding pose of the molecule in the binding site and estimate probable binding affinity or a score representing the strength of binding.

We use docking and molecular dynamics simulation to shortlist compounds that may become a good hit or lead for a project.

Ligand-based Design Approach

Ligand or compound-based design is another powerful modeling technique used in CADD. Some of the most used techniques routinely deployed at Aurigene include pharmacophore modeling, quantitative structure-activity relationship (QSAR), or knowledge-based expert methods, for compound design and ideation. We use a ligand-based design approach in de novo, scaffold hopping, ligand hybridization, fragment-linking and related techniques. The ligand-based approach is not limited to compound designs but is also deployed in a predictive model. Predictive models built using AI/ML techniques are used at our facility to determine compound potency, selectivity and Physico-chemical properties. This in turn facilitates project progress.

Tools and Software

Our CADD and bioinformatics facility are equipped with a state-of-the-art “Nanome” interactive virtual reality platform. This is supplemented by the acclaimed "MolSoft" commercial suite of software to carry out all modeling studies. Additionally, our team uses open-source CADD-related software (e.g. KNIME, Cytoscape and Datawarrior) to enrich modeling and simulation-related work. We use a public-domain database to enrich our understanding of disease biology and chemical space. Our facility is equipped with a high-end workstation to cater to the need for CPU/GPU intensive simulation and AI/ML-related activity.

Why Aurigene CADD (computer-aided drug design) and Informatics Services?

3-D virtual reality facility

High-end software for simulation & modelling (MolSoft)

Team lead by domain expert in CADD and Informatics

Other Services

Artificial Intelligence (AI) Assisted Drug Discovery Platform

Drug Discovery Biology Services

Drug Discovery Chemistry Services

Integrated Drug Discovery Services

Virtual Tour

Hyderabad R and D Center

Bangalore R and D Center

CADD

Connect with our scientific experts for your drug discovery, development, and manufacturing needs

We understand that clear communication is essential to successful collaborations, and that's why we have a dedicated team that is always ready to help you. Whether you have questions about our services, want to discuss a potential partnership, or simply want to learn more about our company, we're here to help.

Our team of experts is dedicated to providing personalised solutions tailored to your unique needs. So, please don't hesitate to reach out to us. We look forward to hearing from you and helping you achieve your business goals.

This question is for testing whether or not you are a human visitor and to prevent automated spam submissions.

I agree to receive updates from Aurigene

* I agree and accept the Privacy Policy and Terms of Use of this website.

Page name

page url

Learning Resources

Neoantigen Specific T cells For Cancer Immunotherapy

An effective anti-tumor immune response in human is marked by presence of T cells reactive against neoantigens. Neoantigens are HLA-bound unique peptides arise from tumor-specific somatic mutations. Neoantigens are highly immunogenic because they are not present in normal tissues and hence bypass central thymic tolerance. The success of immune checkpoint blockade...

View All

Evolution in Pharma Industry and Demand for Integrated CDMO

The pharma industry is evolving and a demand for integrated CDMOs, which can help accelerating innovations, is part of the evolution....

View All

Biologics Process Development Services

Our strength is built on a deep understanding of cell culture, protein chemistry and an integrated analytics platform enabling a robust, scalable and controlled process. ...

View All

Systematic formulation design - shorten development cost & time

Project Challenge: Existing formulation (lower strength - 50 mg) was manufactured using direct compression process. This formulation posed poor powder flow and content uniformity issues during scale-up. Development of new strength 150 mg without any process issues was a challenge. Solution design: Preliminary pre-formulation, stress study and PSD impact assessmen...

View All

Cu-catalyzed coupling-cyclization in PEG 400 under ultrasound: a highly selective and greener approach towards isocoumarins

2013

The combination of CuI–K2CO3-PEG 400 facilitated the couplingcyclization of o-iodobenzoic acid with terminal alkynes under ultrasound, affording a greener and practical approach towards 3-substituted isocoumarins with remarkable regioselectivity. This inexpensive and Pd and ligand free methodology gave rise to various isocoumarins of potential pharmacological i...

Development and assessment of a Bcs class II - SGLT2 (Sodium Glucose Cotransporter 2) inhibitor drug in the form of solid lipid Nanoparticles by selecting different lipids, co-surfactants, and manufacturing techniques

2005

Drug Delivery System (DDS) has been used successfully in the past few decades to cure illnesses and enhance health because of its improved systemic circulation and ability to regulate the drug's pharmacological action. As pharmacology and pharmacokinetics advanced, the idea of controlled release emerged, demonstrating the significance of drug release in assessing...
Read More
Development of novel paullone-based PROTACs as anticancer agents

2005

Proteolysis-targeting chimera (PROTACs) represents a promising modality that has gained significant attention for cancer treatment. Using PROTAC technology, we synthesized novel structurally modified paullone-based PROTACs using Cereblon (CRBN) and Von Hippel–Lindau (VHL) E3 ligands....
Read More
A simple RP-HPLC method development and verification of the Dissolution of Bromelain-A Complex mixture of proteolytic enzymes, in delayed release tablets

2005

Bromelain is a complex natural mixture of proteolytic enzymes derived from pineapple (Ananas cosmosus), which has good therapeutic properties. Bromelain can be found in all tissues of pineapple plants, including the stem, fruit, and leaves. Bromelain plays an important role in the treatment of many diseases such as soft tissue inflammation and edema, deep derma, ...
Read More

View All

You are about to leave Aurigene Pharmaceutical Services and affiliates website. Aurigene Pharmaceutical Services assumes no responsibility for the information presented on the external website or any further links from such sites. These links are presented to you only as a convenience, and the inclusion of any link does not imply endorsement by Aurigene Pharmaceutical Services.

If you wish to continue to this external website, click Proceed.

Proceed Back

CADD (computer-aided drug design) and Informatics Services