Results 271 to 280 of about 11,077,430 (333)

Optimization of Focused Chemical Libraries Using Recursive Partitioning

Combinatorial Chemistry & High Throughput Screening, 2002
A number of methods currently exist for designing chemical libraries. General or universal libraries use a measurement of chemical diversity in their design and seek to cover as much of chemical space as possible in order to maximize the likelihood of discovering a novel lead class of active compounds. Focused chemical libraries are then synthesized to
Andrew, Rusinko, S Stanley, Young, David H, Drewry, Sam W, Gerritz   +3 more
openaire   +2 more sources

Subcellular pharmacokinetics and its potential for library focusing

Journal of Molecular Graphics and Modelling, 2002
Subcellular pharmacokinetics (SP) optimizes biology-related factors in the design of libraries for high throughput screening by defining comparatively narrow ranges of properties (lipophilicity, amphiphilicity, acidity, reactivity, 3D-structural features) of the included compounds.
Stefan, Balaz, Viera, Lukacova
openaire   +2 more sources

A Focused Antibody Library for Improved Hapten Recognition

Journal of Molecular Biology, 2006
The topography of the antigen-binding site as well as the number and the positioning of the antigen contact residues are strongly correlated with the size of the antigen with which the antibody interacts. On the basis of these considerations, we have designed a focused scFv repertoire biased for haptens, designated the cavity library.
Helena, Persson, Johan, Lantto, Mats, Ohlin   +2 more
openaire   +2 more sources

Generation of focused drug molecule library using recurrent neural network

Journal of Molecular Modeling, 2023
With the wide application of deep learning in drug research and development, de novo molecular design methods based on recurrent neural network (RNN) have strong advantages in drug molecule generation. The RNN model can be used to learn the internal chemical structure of molecules, which is similar to a natural language processing task.
Jinping, Zou, Long, Zhao, Shaoping, Shi
openaire   +2 more sources

Protocols for the Design of Kinase‐focused Compound Libraries

Molecular Informatics, 2017
AbstractProtocols for the design of kinase‐focused compound libraries are presented. Kinase‐focused compound libraries can be differentiated based on the design goal. Depending on whether the library should be a discovery library specific for one particular kinase, a general discovery library for multiple distinct kinase projects, or even phenotypic ...
Edgar, Jacoby, Berthold, Wroblowski, Christophe, Buyck, Jean-Marc, Neefs, Christophe, Meyer, Maxwell D, Cummings, Herman, van Vlijmen   +6 more
openaire   +2 more sources

Balancing focused combinatorial libraries based on multiple GPCR ligands

Journal of Computer-Aided Molecular Design, 2006
G-Protein coupled receptors (GPCRs) are important targets for drug discovery, and combinatorial chemistry is an important tool for pharmaceutical development. The absence of detailed structural information, however, limits the kinds of combinatorial design techniques that can be applied to GPCR targets.
Farhad, Soltanshahi, Tamsin E, Mansley, Sun, Choi, Robert D, Clark   +3 more
openaire   +2 more sources

In Silico Design and Analysis of Kinase-focused Combinatorial Library Considering Diversity and Quality.

Journal of Chemical Information and Modeling, 2019
A structurally diverse, high-quality and kinase-focused database plays a critical role in finding hits or leads in kinase drug discovery. Here we propose a workflow for designing virtual kinase-focused combinatorial library using existing structures ...
Yan Yang, Yanmin Zhang, Yi Hua, Xingye Chen, Yuanrong Fan, Yuchen Wang, Li Liang, Chenglong Deng, T. Lu, Yadong Chen, Haichun Liu   +10 more
semanticscholar   +1 more source

Project-Focused Library Instruction in Business Strategy Courses

Journal of Education for Business, 1993
Abstract This research addressed the problem of inadequate library research skills among senior students in an undergraduate capstone course in business strategy—a course that requires of students specialized library skills to complete an in-depth analysis of a Fortune 500 company and its industry.
William W. Prince, Marilyn M. Helms, Paula L. Haynes   +2 more
openaire   +1 more source

Molecular Diversity in Site-focused Libraries

2005
This chapter examines different strategies for combining diversity and structure-based design in site-focused libraries. Site-focused libraries are libraries that concentrate on regions of diversity space containing specific chemical properties believed to be important for binding to a target receptor.
openaire   +1 more source

Recent Developments in Focused Library Design: Targeting Gene-Families

Current Topics in Medicinal Chemistry, 2006
For many years, the most frequently optimized qualities of a screening library, or corporate compound collection, were size and diversity. Maximizing the number of diverse hits is the fundamental goal of such strategies. The ostensible justification that "bigger is better" is based on the large, estimated size of small-molecule space and the hypothesis
openaire   +2 more sources