Titlebook: Biophysical and Computational Tools in Drug Discovery; Anil Kumar Saxena Book 2021 The Editor(s) (if applicable) and The Author(s), under

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Probing with Pharmacophore Modeling the Chloroquine Resistance and Designing Novel Antimalarials,as been illustrated and further optimized to a CQ model which is used to screen novel antimalarial inhibitors. Along with CQ, Artemisinin analogs are also used for pharmacophore modeling and additive pharmacophore modeling has been implemented for novel antimalarials designing. We have discussed and

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Culture in the Age of Death Drive, unwanted surprises and contributing to our understanding of drug action..Here we outline the factors which contribute to the establishment of successful kinetic tracer-based screening assay using homogeneous TR-FRET technology. We provide specific guidance on optimising assay signal-to-noise and ex

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Maria-Daniella Dick,Robbie McLaughlanre describing the applications. Coupling GC or LC with MS results in separation of the components prior to detection by MS resulting in enhanced sensitivity and specificity. The two approaches for metabolite analysis are: (1) targeted analysis of one or two marker compounds and (2) untargeted analys

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Wen-Yu Wu,Lawrence J. Flynn,Zhu-Ding Qiueployed to confront sudden disease outbreaks. These alternative vaccines are now also being tested against tumors and hence it can be expected that in the near future they can provide a cure for or protection against cancer too. Designing peptide vaccines comprises a careful analysis of the protein

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Xiaofeng Xu,Qiang Li,Lawrence J. Flynnand chemical knowledge. A spectacular example was the use of a combination of AI generative techniques and reinforcement learning by the biotechnology company, Insilico Medicine, to successfully create new DDR1 kinase inhibitors to treat fibrosis in only 21 days. We will describe how reinforcement l

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Xiaofeng Xu,Qiang Li,Lawrence J. Flynnous neural networks, have been developed in the past decades. They are widely applied for the design of novel compounds with required biological activity based on the analysis of chemical compounds with known antiviral activity (ligand-based design) and using the known three-dimensional structures o

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Biostratigraphy and the Yushe Basin,ormation of the active chemical space helps in making reasonable decisions for the ligand selection. However, the limitations in scoring functions and incorrect pose prediction may result in the inaccurate SB models of limited performance in VS experiments. Various factors interplay in the developme

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Neil D. Opdyke,Kainian Huang,R. H. TedfordSDD (.pid .creening of .NA-.rug) is one such utility which utilizes physicochemical properties associated with DNA as well as groove binders to rapidly scan a large library of molecules. The methodology is developed using 30 DNA-drug complexes (. = 0.85) and, when tested on 18 DNA-drug complexes, yi