AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization

Abstract We here present AutoGrow4, an open-source program for semi-automated computer-aided drug discovery. AutoGrow4 uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds. It is a useful tool for generating entirely no...

وصف كامل

التفاصيل البيبلوغرافية
الحاوية / القاعدة:Journal of Cheminformatics
المؤلفون الرئيسيون: Jacob O. Spiegel, Jacob D. Durrant
التنسيق: مقال
اللغة:الإنجليزية
منشور في: BMC 2020-04-01
الموضوعات:
Autogrow
Genetic algorithm
Computer-aided drug design
Virtual screening
PARP-1
الوصول للمادة أونلاين:http://link.springer.com/article/10.1186/s13321-020-00429-4

الانترنت

http://link.springer.com/article/10.1186/s13321-020-00429-4

مواد مشابهة