Computational drug discovery and design integrates advanced computer‐aided methodologies with chemical and biological insights to accelerate the identification and optimisation of therapeutic agents.

Find out how AI influences drug discovery, enabling earlier predictions and reducing the risks in clinical development.

Figure 1. This figure depicts the four categories of protein druggability target screening tools discussed in this section, which include structure-based methods, sequence-based methods, machine ...

A new computational tool could help researchers identify promising drug combinations for treating cancer, according to a new study. The research, published as a Reviewed Preprint in eLife, is ...

Modern protein drug discovery relies on successfully integrating computational predictions and experimental data. As the volume and complexity of both predicted and empirical data continues to grow, ...

Researchers at the Icahn School of Medicine at Mount Sinai have developed a powerful computational tool, named iDOMO, to improve the prediction of drug synergy and accelerate the development of ...

Manas AI, a full-stack, AI native drug discovery and development company, today announced it has entered into a strategic ...

Researchers in China have unveiled a new AI framework that could accelerate the discovery of new medicines. DrugCLIP can scan ...

A computational tool has accurately predicted a drug combination that inhibited triple-negative breast cancer in in vitro experiments. Researchers at the Icahn School of Medicine at Mount Sinai (NY, ...

Researchers have developed a powerful computational tool, named iDOMO, to improve the prediction of drug synergy and accelerate the development of combination therapies for complex diseases. The study ...

Explore the impact of drug discovery automation in 2026, addressing complexity and improving decision-making across ...

Computational drug discovery and design embodies the integration of advanced computational methods, machine learning, and cheminformatics to streamline the identification and optimisation of ...