: Structure-guided drug discovery relies on accurate computational methods for modeling macromolecules. Simulations provide means of predicting macromolecular folds, of discovering function from structure, and of designing macromolecules to serve as ...
: Drug design and discovery of new antivirals will always be extremely important in medicinal chemistry, taking into account known and new viral diseases that are yet to come. Although machine learning (ML) have shown to improve predictions on the bi...
: Artificial Intelligence (AI) has become a component of our everyday lives, with applications ranging from recommendations on what to buy to the analysis of radiology images. Many of the techniques originally developed for other fields such as langu...
INTRODUCTION: Knowledge graphs have proven to be promising systems of information storage and retrieval. Due to the recent explosion of heterogeneous multimodal data sources generated in the biomedical domain, and an industry shift toward a systems b...
: Artificial intelligence (AI) has inspired computer-aided drug discovery. The widespread adoption of machine learning, in particular deep learning, in multiple scientific disciplines, and the advances in computing hardware and software, among other ...
INTRODUCTION: Artificial intelligence (AI) has seen a massive resurgence in recent years with wide successes in computer vision, natural language processing, and games. The similar creation of robust and accurate AI models for ADME/Tox endpoint and a...
: Drug repurposing provides a cost-effective strategy to re-use approved drugs for new medical indications. Several machine learning (ML) and artificial intelligence (AI) approaches have been developed for systematic identification of drug repurposin...
: In multi-objective drug design, optimization gains importance, being upgraded to a discipline that attracts its own research. Current strategies are broadly classified into single - objective optimization (SOO) and multi-objective optimization (MOO...
INTRODUCTION: A new body of evidence depicts the applications of artificial intelligence and systems biology in vaccine design and development. The combination of both approaches shall revolutionize healthcare, accelerating clinical trial processes a...