S Sirois, G Hatzakis, D Wei, Q Du, KC Chou - Computational biology and …, 2005 - Elsevier
High throughput virtual screening is acknowledged as the initial means for identifying hit compounds that will be eventually transformed to leads or drug candidates. To improve …
A Pozzan - Current pharmaceutical design, 2006 - ingentaconnect.com
The aim of virtual high throughput screening is the identification of biologically relevant molecules amongst either tangible or virtual (large) collections of compounds. Amongst the …
J Bajorath - Journal of chemical information and computer …, 2001 - ACS Publications
Compound classification and virtual screening methods are capable of exploring and exploiting molecular similarity beyond chemistry, in accordance with the similar property …
The present volume of the series" Methods and Principles in Medicinal Chemistry" focuses on a timely topic: Virtual Screening. This new branch of Medicinal Chemistry represents an …
Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of …
M Wagener, VJ van Geerestein - Journal of chemical information …, 2000 - ACS Publications
Using decision trees, a model to discriminate between potential drugs and nondrugs has been developed. Compounds from the Available Chemical Directory and the World Drug …
Recent developments in combinatorial chemistry and high-throughput screening have dramatically increased the scale on which drug discovery programs are carried out. Along …
D Plewczynski, SAH Spieser… - Journal of chemical …, 2006 - ACS Publications
How well do different classification methods perform in selecting the ligands of a protein target out of large compound collections not used to train the model? Support vector …
J Wang, K Ramnarayan - Journal of Combinatorial Chemistry, 1999 - ACS Publications
Prediction of the degree of drug-like character in small molecules is of great industrial interest. The major barrier, however, is the lack of a definition for drug-like character. We …