Adapting Document Similarity Measures for Ligand-Based Virtual Screening

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Adapting Document Similarity Measures for Ligand-Based Virtual Screening.

Quantifying the similarity of molecules is considered one of the major tasks in virtual screening. There are many similarity measures that have been proposed for this purpose, some of which have been derived from document and text retrieving areas as most often these similarity methods give good results in document retrieval and can achieve good results in virtual screening. In this work, we pr...

متن کامل

Structural Similarity Measures with Kernel Properties for Ligand based Virtual Screening

[1] R. Czerminski,A. Yasri, D. Hartsough, Quant. Struct.-Act. Relat., 20, 227 (2001) [2] A. Schwaighofer et al., J .Chem. Inf. Model., Web Release 1/23/07 [3] H. Fröhlich, J.K. Wegner, F. Sieker,A. Zell, (2006) [4] H. Kashima, K. Tsuda,A. Inokuchi, Proc. 20th Int. Conf. Mach. Learn. (2003) [5] X. Q. Lewell, D. B. Judd, S. P. Watson, M.M. Hann, J.Chem. Inf. Comp. Sci., 38, 511 (1998) [6] Quant. ...

متن کامل

Fusing similarity rankings in ligand-based virtual screening

Data fusion is the name given to a range of methods for combining multiple sources of evidence. This mini-review summarizes the use of one such class of methods for combining the rankings obtained when similarity searching is used for ligand-based virtual screening. Two main approaches are described: similarity fusion involves combining rankings from single searches based on multiple similarity...

متن کامل

Scoring ligand similarity in structure-based virtual screening.

Scoring to identify high-affinity compounds remains a challenge in virtual screening. On one hand, protein-ligand scoring focuses on weighting favorable and unfavorable interactions between the two molecules. Ligand-based scoring, on the other hand, focuses on how well the shape and chemistry of each ligand candidate overlay on a three-dimensional reference ligand. Our hypothesis is that a hybr...

متن کامل

LASSO - ligand activity by surface similarity order: a new tool for ligand based virtual screening

Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) mole...

متن کامل

ذخیره 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: Molecules

سال: 2016

ISSN: 1420-3049

DOI: 10.3390/molecules21040476