Drug development is time‐consuming and expensive. Repurposing existing drugs for new
therapies is an attractive solution that accelerates drug development at reduced …

Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

Introduction: Drug repurposing provides a cost-effective strategy to re-use approved drugs
for new medical indications. Several machine learning (ML) and artificial intelligence (AI) …

Background A frequent problem in computational modeling is the interconversion of
chemical structures between different formats. While standard interchange formats exist (for …

ChemMine Tools is an online service for small molecule data analysis. It provides a web
interface to a set of cheminformatics and data mining tools that are useful for various …

The knowledge about interactions between proteins and small molecules is essential for the
understanding of molecular and cellular functions. However, information on such …

The discovery of bioactive molecules is an expensive and time-consuming process and new
strategies are continuously searched for in order to optimize this process. Virtual Screening …

By means of virtual screening of small molecules databases it is possible to identify new
potential inhibitors against a target of interest. Molecular docking is a computer simulation …

The molecular docking has been employed successfully to study the mechanism of
biodegradation in the environmental remediation in the past few years, although medical …