Benchmarking Sets for Molecular Docking
نویسندگان
چکیده
منابع مشابه
Benchmarking sets for molecular docking.
Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders. We have assembled a directory of useful decoys (DUD), with 2950 ligands for 40 different targets. Every ligand has 3...
متن کاملGenerating data sets for benchmarking
A new method of benchmarking neural networks based on Voronoi diagrams is introduced. Their complexity is examined and it is shown that data sets of increasing difficulty may be generated. Experiments are conducted examining the performance of five known classification methods on examples of Voronoi data sets.
متن کاملASBench: benchmarking sets for allosteric discovery
Allostery allows for the fine-tuning of protein function. Targeting allosteric sites is gaining increasing recognition as a novel strategy in drug design. The key challenge in the discovery of allosteric sites has strongly motivated the development of computational methods and thus high-quality, publicly accessible standard data have become indispensable. Here, we report benchmarking data for e...
متن کاملA nonredundant structure dataset for benchmarking protein-RNA computational docking
Protein-RNA interactions play an important role in many biological processes. The ability to predict the molecular structures of protein-RNA complexes from docking would be valuable for understanding the underlying chemical mechanisms. We have developed a novel nonredundant benchmark dataset for protein-RNA docking and scoring. The diverse dataset of 72 targets consists of 52 unbound-unbound te...
متن کاملGW100: Benchmarking G0W0 for Molecular Systems.
We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G0W0@PBE level us...
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: Journal of Medicinal Chemistry
سال: 2006
ISSN: 0022-2623,1520-4804
DOI: 10.1021/jm0608356