Synergies of Virtual Screening Approaches

Over the past decade, small-molecule drugs have remained the dominant force among approved therapeutics. Recent advances in artificial intelligence and structural biology now enable researchers to discover novel targets for small molecule inhibitors with greater precision and to pursue rational drug design, markedly accelerating the development of new small molecule ...read more

This Thematic Issue will focus on the integration of artificial intelligence (AI) and generative models into medicinal chemistry, highlighting how these tools are reshaping drug discovery and development. The issue will provide readers with an overview of state-of-the-art algorithms, successful case studies, and translational opportunities, while also addressing current challenges ...read more

Neglected Tropical Diseases (NTDs) are represented by a group of distinct illnesses that affect the most vulnerable segment of the population, negatively impacting the Economy and Public Health. For example, like snakebite, leishmaniasis disproportionately affects vulnerable populations in tropical and subtropical regions. The search for safe drugs against various diseases ...read more

In drug discovery, established knowledge of functional groups, their chemical behaviors, and structure-activity relationships enables chemists to achieve desired efficacy and safety profiles within the novel designed medicinal products. Here, judicious integration of different tools and techniques of chemistry also plays a fundamental role in the selection of processes towards ...read more