Precision Design

Drug design is engineering at the molecular scale.

Every position of every atom and every bond determines the future success of a molecule.

Truly using artificial intelligence to undertake the design process allows us to be far more efficient and allows us to build new end to end solutions that we believe will fundamentally redefine the process of drug creation.

Working with sparse data allows us to design first in class molecules for the latest high-interest targets

Generative Design and Active Learning, deliver unprecedented efficiencies to candidate discovery

Balanced molecules encode efficacy, safety and bioavailabilty and maximise the chance of success in a clinical setting

Data Agnostic

For each project we collect all relevant experimental information irrespective of data type.

This can cover target-driven pharmacology, ADME, 3D structure, high content data and phenotypic readouts.

All these different sources of data can be used to build a coherent set of machine learning models for AI-design. This approach is highly advantageous and we refer to it as a data agnostic approach.

Design & Learning

Our systems transform drug discovery into effective formalised design moves.

We were the first to demonstrate that AI algorithms can outperform human experts when given the same drug discovery optimisation challenge. We formalise each drug discovery project as a learning challenge, where each project has a distinct set of issues to be solved.

The faster the systems learn, the more efficiently compounds with a profile suitable for clinical assessment are identified. This benefits the human researchers freeing their time to work on other strategic aspects of each project

Diagram
Exploration & Exploitation

Our systems design molecules that simultaneously address multiple clinical requirements.

Through a combination of AI design, predictive models and experiment, our systems quickly explore and learn which areas of chemistry are most likely to balance the complex requirements for each drug discovery project.

Once promising areas are identified, the systems focus on designs that exploit those areas in order to identify the best compounds.

This balance of early exploration followed by exploitation enables rapid learning and delivers unparalleled progress from initial hits to clinical candidate.

Generative Design

Designing molecules that balance all project requirements of efficacy, selectivity, safety and bioavailability is a significant task.

We tackle this head-on with Generative Design which is engineered to make bolder design moves across larger areas of chemistry space whilst remaining true to a project’s overall objectives.

Generative Design can operate in two and three dimensions. In the following video with use a 3D example to visually demonstrate evolution within a protein structure binding site.

Millions of compounds are evolved during each design cycle and from these we synthesise and test key compounds of highest potential interest. Experimental data not only gives compound specific feedback but is used to assess and refine the predictive power of the model platform.

As a project progresses, the system moves from an exploration phase to an exploitation strategy. By now molecules are consistently fulfilling key project goals and from these we select a candidate molecule suitable for preclinical testing.