Results 31 to 40 of about 436,297 (318)
Fragment Descriptors in Virtual Screening [PDF]
Advances in Combinatorial Chemistry & High Throughput Screening
(2014), 1, 36-59, 2013 This article reviews the application of fragment descriptors at different stages of virtual screening: filtering, similarity search, and direct activity assessment using QSAR/QSPR models. Several case studies are considered. It is demonstrated that the power of fragment descriptors stems from their universality, very high computational efficiency ...
arxiv +1 more source
Quantum dot-labelled polymer beads by suspension polymerisation [PDF]
, 2003 CdSe quantum dots with polymerisable ligands have been incorporated into polystyrene beads, via a suspension polymerisation reaction, as a first step towards the optical encoding of solid supports for application in solid phase organic ...
Cummins, Siobhan S. +7 more
core +2 more sources
ADMET and DMPK, 2020 Approximately two-third of the compounds in the pharmaceutical industry were developed through combinatorial chemistry and high throughput screening of particulate solids.
Shashi Kiran Misra, Kamla Pathak
doaj +1 more source
Frontiers in Plant Science, 2021 During the past decades, several stand-alone and combinatorial methods have been developed to investigate the chemistry (i.e., mapping of elemental, isotopic, and molecular composition) and the role of microbes in soil and rhizosphere.
Chaturanga D. Bandara +5 more
doaj +1 more source
The Rayleigh-Schrödinger perturbation series of quasi-degenerate systems [PDF]
International Journal of Quantum Chemistry 112, 10 (2012)
2256-2266, 2010 We present the first representation of the general term of the Rayleigh-Schr\"odinger series for quasidegenerate systems. Each term of the series is represented by a tree and there is a straightforward relation between the tree and the analytical expression of the corresponding term.
arxiv +1 more source
Upgrading SELEX Technology by Using Lambda Exonuclease Digestion for Single-Stranded DNA Generation
Molecules, 2009 The generation of single-stranded DNA (ssDNA) molecules plays a key role in the SELEX (Systematic Evolution of Ligands by EXponential enrichment) combinatorial chemistry process and numerous molecular biology techniques and applications, such as DNA ...
Meltem Avci-Adali +4 more
doaj +1 more source
Efficient Estimation of Pairwise Effective Resistance [PDF]
, 2023 Given an undirected graph G, the effective resistance r(s,t) measures the dissimilarity of node pair s,t in G, which finds numerous applications in real-world problems, such as recommender systems, combinatorial optimization, molecular chemistry, and electric power networks.
arxiv +1 more source
Isolation of antigen-specific, disulphide-rich knob domain peptides from bovine antibodies.
PLoS Biology, 2020 As a novel alternative to established surface display or combinatorial chemistry approaches for the discovery of therapeutic peptides, we present a method for the isolation of small, cysteine-rich domains from bovine antibody ultralong complementarity ...
Alex Macpherson +9 more
doaj +1 more source
Pushing the Limits of Quantum Computing for Simulating PFAS Chemistry [PDF]
arXiv, 2023 Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core problem of computational chemistry.
arxiv
Journal of Chemical Education, 2019 An experiment for the synthesis of N-acyl derivatives of natural amino acids has been developed as part of the Distributed Drug Discovery (D3) program. Students use solid-phase synthesis techniques to complete a three-step, combinatorial synthesis of six
A. Dounay +11 more
semanticscholar +1 more source