Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Jeffrey F. Lowrie"'
Autor:
Andrei Victor Anghelescu, Xiaoming Xie, Anthony E. Klon, Robert Kirk DeLisle, Jeffrey F. Lowrie, David J. Diller
Publikováno v:
Journal of Chemical Information and Modeling. 48:1041-1054
We describe and demonstrate a method for the simultaneous, fully flexible alignment of multiple molecules with a common biological activity. The key aspect of the algorithm is that the alignment problem is first solved in a lower dimensional space, i
Publikováno v:
Journal of chemical information and modeling. 50(5)
A systematic virtual screening study on 11 pharmaceutically relevant targets has been conducted to investigate the interrelation between 8 two-dimensional (2D) fingerprinting methods, 13 atom-typing schemes, 13 bit scaling rules, and 12 similarity me
Publikováno v:
Journal of molecular graphicsmodelling. 29(2)
Virtual screening is a widely used strategy in modern drug discovery and 2D fingerprint similarity is an important tool that has been successfully applied to retrieve active compounds from large datasets. However, it is not always straightforward to
Autor:
Xiaoming Xie, Andrei Victor Anghelescu, Anthony E. Klon, Robert Kirk DeLisle, Jeffrey F. Lowrie, David J. Diller
Publikováno v:
ChemInform. 39
We describe and demonstrate a method for the simultaneous, fully flexible alignment of multiple molecules with a common biological activity. The key aspect of the algorithm is that the alignment problem is first solved in a lower dimensional space, i
Publikováno v:
Journal of chemical information and modeling. 46(5)
We have implemented a naive Bayesian classifier which models continuous numerical data using a Gaussian distribution. Several cases of interest in the area of absorption, distribution, metabolism, and excretion prediction are presented which demonstr
Publikováno v:
Combinatorial chemistryhigh throughput screening. 7(5)
In recent years the trend in combinatorial library design has shifted to include target class focusing along with diversity and drug-likeness criteria. In this manuscript we review the computational tools available for target class library design and
Publikováno v:
Journal of Cheminformatics, Vol 3, Iss Suppl 1, p P1 (2011)
Journal of Cheminformatics
Journal of Cheminformatics
Virtual screening is a widely used strategy in modern drug discovery and 2D fingerprint similarity is an important tool that has been successfully applied to retrieve active compounds from large datasets. However, it is not always straightforward to