News Picture Generic

Overcoming DMTA Cycle Challenges: A Unified AI-Driven System for Efficient Drug Design

January 14, 2025
Featured Article

Theoretical and Computational Chemistry

The integration of artificial intelligence (AI) and machine learning (ML) in drug design has the potential to transform small molecule drug discovery in the pharmaceutical industry, enhancing the efficiency and productivity of the drug design and discovery process. However, the manual and segmented nature of the Design, Make, Test, Analyze (DMTA) cycle is a major obstacle to any significant progress being made. The design of synthetically tractable molecules that meet project specific criteria requires a comprehensive system capable of accounting simultaneously for all synthetic constraints as well as bioactivity and physicochemical properties in order to reach an optimal outcome. The development of such an AI system is complex, requiring the integration of diverse technologies and expertise synergistically. This article outlines our vision and efforts towards the development of a unified system in which AI, ML, computational chemistry, organic chemistry, biology and human expertise converge to drive innovation in drug discovery.

For details

Matthew Medcalf, Varsha Jain, Stefani Gamboa, Brian Atwood, Maoussi Lhuillier-Akakpo, Victoire Cachoux, Quentin Perron

Iktos, 65 rue de Prony 75017 Paris, France

DOI: https://doi.org/10.26434/chemrxiv-2024-0z7g6

Contact us to learn more about this exciting publication:

https://www.chemspeed.com/contact-us/

Other Recent News

Discover more news articles you might be interested in

Read more about High-throughput solid microsampling through stochastic robotic automation
News Picture 1 1 V2
Featured
Jul
14

High-throughput solid microsampling through stochastic robotic automation

Solid sampling at the sub-milligram and milligram scale remains a major bottleneck for high-throughput chemistry or material sciences, as existing approaches rely on manual handling or slow deterministic microsampling that do not readily scale.

Here we present STORMS, an automated STOchastic Robotic MicroSampling system that enables fast, reliable and parallel sampling of solid materials at sub-milligram and milligram masses. 

Read more about Parameter efficient multi-model vision assistant for polymer solvation behaviour inference
News Picture 1 1 V2
Jun
30

Parameter efficient multi-model vision assistant for polymer solvation behaviour inference

Polymer–solvent systems exhibit complex solvation behaviours encompassing a diverse range of phenomena, including swelling, gelation, and dispersion. Accurate interpretation is often hindered by subjectivity, particularly in manual rapid screening assessments. While computer vision models hold significant promise to replace the reliance on human evaluation for inference, their adoption is limited by the lack of domain-specific datasets tailored, in our case, to polymer–solvent systems.

© Chemspeed (part of Bruker) 2026