CADD 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 investigating the target of interest and understanding the biomolecular mechanism. We have standardized methodology and developed innovative approaches through highly skilled scientists for solving complex problems related to discovery. The CADD facility routinely supports discovery projects starting from target identification to positioning of the candidate compound. We have a wide range of tools available for compound optimization. We have proven expertise in collaborative small molecule and niche therapeutics modalities, namely Peptides, Target protein degradation (PROTAC & Molecular glues), Antibody and ADC design, and Oligonucleotides (includes aptamer and siRNA) related drug discovery projects.

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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 and ligand or compound-guided computational methods, or a combination of both. We have access to multi-billion commercially available compound databases and an in-house curated Aurimine database, focusing on potential target related compounds. This database is routinely used to carry out virtual screening studies to facilitate the compound design and ideation. We have established active learning embedded GIGA scale virtual screening- in silico structure-based hit finding based on protein structure or known ligands to expediate hit finding and optimization.

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 a 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 extensively use docking and molecular dynamics simulation to shortlist compounds that may become a good hit or lead for a project. We have established physics-based simulation such as long-range (micro-second to milli-second) MD simulation, MMGBSA, free energy perturbation (FEP) related methods to support compound ideation and optimization.

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 such as de novo design, 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 the project progress.

ADMET property prediction

In-vitro Absorption Distribution Metabolism and Excretion- Pharmacokinetics and pharmacodynamics is an important aspect in drug discovery. Pharmacokinetics (PK) is in other words termed as “What the body does to the drug” such as absorption, distribution, metabolism, elimination (disposition). Pharmacodynamics (PD) can be termed as “What the drug does to the body” such as desired effects – efficacy, undesired effects – toxicity. The quality of lead candidate is judged based on the PK and PD property. The In Silico ADME prediction facilitate possible ADME related challenges faced during the preclinical development stage. In this context we have access to several ADMETox prediction models (ML based property predictions, profile QSAR) to facilitate compound property optimization.

Why Aurigene CADD and Bioinformatics Services?

3-D virtual reality facility

High-end software for simulation & modeling (Schrodinger, MolSoft)

NVIDIA GPU cluster to support high end simulation and modeling

Team led by domain expert in CADD and Informatics

Other Services

Discovery Biology Services

Discovery Chemistry Services

Integrated Drug Discovery (IDD) Services

Virtual Tour

Hyderabad R and D Center

Bangalore R and D Center

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.

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Resources

JANUARY 04, 2021

Application & Manufacturing of High Potent Active Pharmaceutical Ingredient (HPAPI)

High Potent Active Pharmaceutical Ingredient (HPAPIs) are majorly used to treat oncology-related conditions. Usually, a compound is considered high-potent when the operational exposure limit is below 10 µg/m3 of air as an 8-hour time-weighted average. High Potent drugs can be administrated through oral, injection or topical route depending on the s...

JULY 02, 2026

The Journey from Scientific to patient impact
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JUNE 12, 2026

The Journey from Scientific Insight to Patient Impact
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FEBRUARY 25, 2025

Transforming Drug Discovery with Aurigene.AI
Read More

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Accelerating Drug Discovery Through Innovative Partnerships

Accelerating Drug Discovery Through Innovative Partnerships Genomics plays a vital role in identifying which gene is associated with a specific disease. A gene called CNOT1 is for example known for it's effect on brain development and for impairing memory and learning. Despite the great promise genomics provides in understanding the disease, gene...

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Custom Peptide Synthesis

Aurigene Pharmaceutical Services has decades of experience in providing services for peptide drug discovery, development and formulation manufacturing and is specialized in the synthesis of various types ...

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Pharmacokinetic (PK) study of a compound following single dose intravenous and oral administration to female beagle dogs in a crossover design

Objective: In order to understand the PK properties of a compound and study its effect on animal (dog) model: Studying PK properties of the compound Checking the clearance and bioavailability of the compound Assessing the PK properties to understand if the compound can be used for the clinical trials in humans. Study Design: Species/ Gender: Non-naïv...

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A metal catalyst-free and one-pot synthesis of (3,4- dihydro-2H-benzo[b][1,4]oxazin-2-yl)methanol derivatives in water

2015

A robust and metal catalyst-free method has been developed for the general and green synthesis of racemic (3,4-dihydro-2H-benzo[b][1,4] oxazin-2-yl)methanol derivatives. This simple, mild and practical method involves the reaction of 2-aminophenols with ()-epichlorohydrin in the presence of NaOH in water at room temperature. The reaction features high regioselec...

Identification of Degradants of Thermal and Oxidation Stress Studies of Empagliflozin and Linagliptin Tablets by HPLC-PDA and LC-MS Instrumental Techniques

2005

Objective of the manuscript is to identify the degradants observed in the thermal and oxidation degradation sample of Empagliflozin and Linagliptin tablets by using LC-MS and HPLC-PDA instrumental techniques. Thermal and oxidation degradation samples were injected in HPLC-PDA and LC-MS instruments. Mass of the degradants were detected by LC-MS technique, ...
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Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.

2005

Mutations in MEK1/2 have been described as a resistance mechanism to BRAF/MEK inhibitor treatment. We report the discovery of a novel ATP-competitive MEK1/2 inhibitor with efficacy in wildtype (WT) and mutant MEK12 models. Starting from a HTS hit, we obtained selective, cellularly active ...
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Wang-OSO3H catalyzed green synthesis of bioactive isoindolo[2,1- a ]quinazoline-5,11–dione derivatives: An unexpected observation

2005

The sulphonic acid-functionalized Wang resin (Wang-OSO3H) was explored as a polymeric and recov- erable acidic catalyst for the synthesis of isoindolo[2,1- a ]quinazoline-5,11–dione derivatives under green conditions. Thus the Wang-OSO3H ...
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CADD and Informatics Services

Various Techniques and Tools, CADD & Informatics

Virtual Screening

Structure-based Design Approach

Ligand-based Design Approach

ADMET property prediction

Why Aurigene CADD and Bioinformatics Services?

Other Services

Discovery Biology Services

Discovery Chemistry Services

Integrated Drug Discovery (IDD) Services

Virtual Tour

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

Resources

Application & Manufacturing of High Potent Active Pharmaceutical Ingredient (HPAPI)

The Journey from Scientific to patient impact

The Journey from Scientific Insight to Patient Impact

Transforming Drug Discovery with Aurigene.AI

Accelerating Drug Discovery Through Innovative Partnerships

Advancement in personalized medicine and how the CRDMO industry is part of the solution

Evolution in Pharma Industry and Demand for Integrated CDMO

Peptide Development and Manufacturing

Custom Peptide Synthesis

Cell Line Development

Physiochemical Characterization Services

Biologics Process Scale-up Services

Pharmacokinetic (PK) study of a compound following single dose intravenous and oral administration to female beagle dogs in a crossover design

End-to-End Rebuild of a Complex Bicyclic Peptide Synthesis

Cost-effective tetramer peptide synthesis From costly purification to a kilo-scale LPPS proces

Smarter analytics for complex peptides From slow methods to single-method clarity

A metal catalyst-free and one-pot synthesis of (3,4- dihydro-2H-benzo[b][1,4]oxazin-2-yl)methanol derivatives in water

Identification of Degradants of Thermal and Oxidation Stress Studies of Empagliflozin and Linagliptin Tablets by HPLC-PDA and LC-MS Instrumental Techniques

Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.

Wang-OSO3H catalyzed green synthesis of bioactive isoindolo[2,1- a ]quinazoline-5,11–dione derivatives: An unexpected observation

Leaving already?

Don't forget to join us at

CPHI Worldwide 2023.

CADD and Informatics Services

Various Techniques and Tools, CADD & Informatics

Virtual Screening

Structure-based Design Approach

Ligand-based Design Approach

ADMET property prediction

Why Aurigene CADD and Bioinformatics Services?

Other Services

Virtual Tour

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

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Resources

Application & Manufacturing of High Potent Active Pharmaceutical Ingredient (HPAPI)

Pharmacokinetic (PK) study of a compound following single dose intravenous and oral administration to female beagle dogs in a crossover design

A metal catalyst-free and one-pot synthesis of (3,4- dihydro-2H-benzo[b][1,4]oxazin-2-yl)methanol derivatives in water

Leaving already?

Don't forget to join us at

CPHI Worldwide 2023.