Integration of Ligand-Based Drug Screening with Structure-Based Drug Screening by Combining Maximum Volume Overlapping Score with Ligand Docking
نویسندگان
چکیده
منابع مشابه
Integration of Ligand-Based Drug Screening with Structure-Based Drug Screening by Combining Maximum Volume Overlapping Score with Ligand Doscking
Ligand-based and structure-based drug screening methods were integrated for in silico drug development by combining the maximum-volume overlap (MVO) method with a protein-compound docking program. The MVO method is used to select reliable docking poses by calculating volume overlaps between the docking pose in question and the known ligand docking pose, if at least a single protein-ligand compl...
متن کاملA method to enhance the hit ratio by a combination of structure-based drug screening and ligand-based screening
We examined the procedures to combine two different in silico drug-screening results to achieve a high hit ratio. When the 3D structure of the target protein and some active compounds are known, both structure-based and ligand-based in silico screening methods can be applied. In the present study, the machine-learning score modification multiple target screening (MSM-MTS) method was adopted as ...
متن کاملDrug Design: Structure- and Ligand-Based Approaches
Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are active areas of research in both the academic and commercial realms. This book provides a current snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include x-ray crystallography, nuclear magnetic resonance, fragment-based drug design, free-energy methods, docking a...
متن کاملVirtual Ligand Screening for Structure-based Drug Design: Approaches and Progress
Recent progress in human genomics and proteomics has significantly increased the number of macromolecular targets potentially involved in drug discovery campaigns. Today technologies like combinatorial chemistry and high-throughput screening (HTS) authorize biological assays of a large number of small molecules against the therapeutically relevant targets. However the escalating costs highlight...
متن کاملDocking Algorithms of Virtual Ligand Screening
Recent efforts in structural biology have lead and will lead to an exponential growth in the number of structures publicly available; many of these structures are potential drug targets. Because of recent advances in docking algorithms, in silico screening provides an attractive alternative to traditional screening for drug leads, since in vitro highthroughput screening of compounds is costly a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Pharmaceuticals
سال: 2012
ISSN: 1424-8247
DOI: 10.3390/ph5121332