Abstract
Although there are a myriad of molecular descriptors for QSAR described in the literature, many descriptors contain similar information as others or are information poor. Recent work has suggested that it may be possible to discover a relatively small pool of 'universal' descriptors from which subsets can be drawn to build a diverse variety of models. We describe a new type of descriptor of this type, the charge fingerprint. This descriptor family can build good QSAR models of a diverse range of physicochemical and biological properties and can be calculated quickly and easily. It appears to be useful for modeling large data sets and has potential for screening large virtual libraries.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
