Combinatorial compound libraries have become an established research tool for finding molecules with desired properties. This review gives an overview on the current status of methods, techniques and design processes for combinatorial libraries. Recent developments include the sequential and parallel use of multiple sophisticated design criteria to select suitable molecules. Diversity measures,...

Introduction Owing to historic inefficiency of mass random bioscreening, the current paradigm suggests that target-specific and pharmacokinetic properties of small molecule libraries should be addressed as early as possible in the discovery process. Computational medicinal chemistry can address this problem at the level of pre-synthetic library design. A number of advanced in silico methods hav...

Combinatorial technology has been evaluated as the revolutionary approach to overcome the limitation of conventional research and to advance research in the development of novel materials and catalysts. For the past decade, because of the advance in library synthetic method and characterization tools, combinatorial and high-throughput methodology surprisingly matured and nowadays has been exten...

Dynamic combinatorial chemistry has emerged as a promising tool for the discovery of complex receptors in supramolecular chemistry. At the heart of dynamic combinatorial chemistry are the reversible reactions that enable the exchange of building blocks between library members in dynamic combinatorial libraries (DCLs) ensuring thermodynamic control over the system. If more than one reversible re...

Abstract: Combinatorial chemistry has contributed to the preparation of biologically important oligosaccharide and glycoconjugate libraries, with a view of improving our understanding of the complex interaction between the carbohydrates and their proteinbased receptors. The combinatorial carbohydrate synthesis strategies, developed in the past decade, provide access to small and medium size lib...

An analogy between combinatorial chemistry and Monte Carlo computer simulation is pursued. Examples of how to design libraries for both materials discovery and protein molecular evolution are given. For materials discovery, the concept of library redesign, or the use previous experiments to guide the design of new experiments, is introduced. For molecular evolution, examples of how to use ``bia...

Owing to historic inefficiency of mass random bioscreening, the current paradigm suggests that target-specific and pharmacokinetic properties of small molecule libraries should be addressed as early as possible in the discovery process. Computational medicinal chemistry can address this problem at the level of pre-synthetic library design. A number of advanced in silico methods have recently be...

Combinatorial Library of Primaryalkylammonium Dicarboxylate Gelators: A Supramolecular Synthon Approach Pathik Sahoo, N. N. Adarsh, George E. Chacko, Srinivasa R. Raghavan, Vedavati G. Puranik, ) and Parthasarathi Dastidar* Department of Organic Chemistry, Indian Association for the Cultivation of Science (IACS), 2A & 2BRaja S C Mullick Road, Jadavpur, Kolkata 700032, West Bengal, India, Depart...

We present a generic topology library that is based on topological space and combinatorial properties. A notation is introduced whereby data structures can be described by their topological cell dimensions and internal combinatorial properties. A common interface for different types of data structures is presented. Various issues of iteration of these data structures can be explained from the t...

The three-dimensional structure of the complex between an HIV-1 cell-entry inhibitor selected from screening a combinatorial library of non-natural building blocks and the central, trimeric, coiled-coil core of HIV-1 gp41 has been determined by X-ray crystallography. The biased combinatorial library was designed to identify ligands binding in nonpolar pockets on the surface of the coiled-coil c...