期刊
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
卷 36, 期 5, 页码 341-354出版社
SPRINGER
DOI: 10.1007/s10822-021-00399-1
关键词
Chemoinformatics; Drug discovery; Molecular representation; Open-source; Structure-activity relationships; Webserver
资金
- DGAPA
- UNAM
- Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPIIT) [IN201321]
The concept of chemical space is crucial in chemoinformatics, particularly in drug design and discovery. Molecular representation plays a key role in defining chemical space and exploring structure-property relationships. Freely available tools are important for advancing research and education in this field.
The concept of chemical space is a cornerstone in chemoinformatics, and it has broad conceptual and practical applicability in many areas of chemistry, including drug design and discovery. One of the most considerable impacts is in the study of structure-property relationships where the property can be a biological activity or any other characteristic of interest to a particular chemistry discipline. The chemical space is highly dependent on the molecular representation that is also a cornerstone concept in computational chemistry. Herein, we discuss the recent progress on chemoinformatic tools developed to expand and characterize the chemical space of compound data sets using different types of molecular representations, generate visual representations of such spaces, and explore structure-property relationships in the context of chemical spaces. We emphasize the development of methods and freely available tools focusing on drug discovery applications. We also comment on the general advantages and shortcomings of using freely available and easy-to-use tools and discuss the value of using such open resources for research, education, and scientific dissemination.
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