Antibody-Drug Conjugates (ADCs)

Exploring in silico analysis to address challenges associated with ADCs

Context

Accelerating ADC Design with in silico Science

Antibody-Drug Conjugates (ADCs) offer a powerful modality in oncology and beyond—but their design comes with complex challenges across multiple domains: conjugation site selection, linker reactivity, developability, and efficacy prediction.

At Aganitha, we bring together AI/ML with physics-based modeling, and advanced molecular simulations to assist scientists in making informed, data-driven decisions at every step of the ADC design process.

Challenges in ADCs we help solve

Conjugation Site Selection

We help identify nucleophilic residues, such as cysteine and lysine, with the highest likelihood of successful conjugation.

  • AI/ML models trained on curated datasets

  • Structural scoring based on electrostatics, accessibility, and reactivity descriptors

Linker design

We support the evaluation of site–linker compatibility using in silico tools, enabling more informed design decisions early in development:

  • Covalent docking to model reactivity and spatial constraints

  • ML models trained on DFT calculations to estimate activation barriers

We also analyze key linker characteristics to guide rational design:

  • Charge, hydrophobicity, and length-based metrics

  • Benchmarking against proprietary and public datasets

  • Prediction of ADC activity as a function of linker properties

Efficacy Modeling

We provide frameworks for evaluating potential therapeutic activity based on ADC structure:

  • Early evaluation of therapeutic potential by integrating molecular and structural features of the ADC to predict activity profiles and guide construct selection

Our Solution

The Aganitha Advantage

Predictive models

Customizable workflows

We integrate deep molecular insights with data-driven modeling to help address ADC challenges end to end. Our flexible infrastructure and proven workflows can be tailored to your therapeutic context—whether you’re optimizing an existing ADC or exploring new constructs. Built to integrate seamlessly into existing R&D pipelines, our modular and transparent in silico platforms offer data-driven insights that complement experimental efforts across discovery and development

Discover our offerings across the biopharma value chain

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Customizable platforms and solutions across the drug discovery value chain from target discovery to therapeutic development
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Case Studies

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