Immunocure is a preclinical drug discovery CRO, that leverages an in-house generative AI-based discovery platform – AxDrug integrated with computational chemistry tools and synthetic chemistry lab to create best-in-class lead candidates for our clients.

AxDrug Platform – AI & Computational Powered Drug Discovery

AxDrug platform - AI & Computational powered small molecule drug discovery - Immunocure CRO


Hit Identification - CRO services - AI & Computational chemistry - Synthesis



State-of-the-Art AI and Computational Chemistry Services for Swift and Precise Virtual Screening of Extensive Databases with Exceptional Hit Rates

Hit to Lead identification CRO Services - AI & Computational chemistry with Synthesis



Leverage Advanced Generative AI and Computational Biophysics for Scaffold Hopping, Enumeration, and Precise Binding Affinity Prediction Based on Quantum Mechanics. Uncover Lead Molecules from Existing Hits with Unprecedented Precision

Lead optimization service - CRO - Drug discovery - AI and computational chemistry - AxDrug



Multi-parameter optimization of lead molecules leveraging advanced Generative AI protocols coupled with computational simulations & Free energy perturbations to identify a potential drug candidate

Synthesis - CRO Service - Hit to Lead to Lead optimization - AI



Medicinal Chemistry Optimization and Synthesis of Small molecules, Peptides, PROTACs, Macromolecules, Carbohydrates, etc., for various Therapeutic Areas. Our synthesis Capability spans from Milligrams to Kilograms


The Immunocure team understands the system at an atomic level, discerning its pattern of interactions through computational methods and converting them into properties. These properties can then be explored using machine learning and/or deep learning tools, thus transforming them into knowledge and hypotheses.

Ideation, automation, prediction, optimization, toxicity, and attrition are the key factors that control Drug Discovery and drug Development. They can be comprehensively addressed with the derived knowledge and hypotheses. Thus, Immunocure automates the Drug Discovery, Drug Development, and Deployment Map using AI and computational chemistry methods (Computer-Aided Drug Design Models (CADD) / MoMo).

Our Drug Discovery team possesses strong expertise in computational chemistry and AI. The major advantage lies in having an experienced R&D team with extensive experience in drug discovery using computational chemistry. We can understand the problem by leveraging advanced technologies of computational chemistry and AI for innovative solutions with a high success rate in less time, thus reducing research and development (R&D) costs for our clients.


Big data - Expansive database for vistual screening - CRO- AI Computational methods. - small molecule

Expansive Chemical Space

Leveraging our 20 billion database of drug-like small molecules, generated through a fusion of generative AI/chemistry and commercial libraries, as the foundational step for screening protocols

Generative AI/chemistry - Huge chemical space - AI - Computational chemistry/Biology/Physic - CRO

Generative AI

Generating potent, selective, and drug-like compounds using graph-based transformers within a Reinforcement Learning framework

Machine learning and deep learning models for Discovery - CRO - AI and computational chemistry CRO

Machine Learning & Deep Learning Models

Our continually evolving deep learning and machine learning framework is designed to precisely identify drug candidates from our extensive chemical space, thereby accelerating the discovery process

Modeling Proteins and Validating Targets

Enhanced AI Protocols for Accurate Prediction of Protein Structure, covering Highly Disordered Proteins, along with the identification of druggable sites on the targets

Comprehensive Virtual Screening Protocols

Rapid Virtual Screening of Extensive Databases through Consensus Models: Active Learning Docking with Soft Potentials and Accurate Docking via Quantum Mechanics

Molecular Dynamic Simulations & FEP Studies

Proven Molecular Dynamic Simulations with Enhanced Protocols and Free Energy Perturbation Studies for Evaluating Binding Affinity and Prioritizing Potential Candidates

ADME and Toxicity Prediction Models

Employ the capabilities of our sophisticated and highly predictive ADME Models to identify drug-like compounds within expansive libraries with precision and efficiency

Off-Target Prediction and Polypharmacology

Our foundational biological models identify off-target effects, assess selectivity, and evaluate polypharmacology to uncover multi-target drug candidates

Medicinal chemistry

Our proficient medicinal chemistry team collaborates seamlessly with the synthetic chemistry team, working exclusively to create focused libraries and structure-activity relationship (SAR) insights. This synergy optimizes the synthetic routes for the desired compounds


Small molecule drug discovery CRO services - AI and computational chemistry

CRO Mastery: Tailored Solutions for Seamless Success

Discovery CRO services - Small molecules and other areas

Our Timelines and Cost

The timelines and costs for our projects primarily fluctuate based on the project type and requirements. However, the following slide offers a general overview. The exact cost and timeline for a specific project will be provided by us after a detailed understanding of its specifics.

Timeline and Cost of Drug Discovery CRO - Hit, Hit to Lead, Lead optimization - AI and computational chemistry and Synthesis
Timeline and Cost of Drug Discovery CRO – Hit, Hit to Lead, Lead optimization – AI and computational chemistry and Synthesis


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