Methods and Principles in Medicinal Chemistry

By K. Wanner, G. Höfner. 2007

631 citations recorded by the source corpus.

View Paper: https://www.semanticscholar.org/paper/1dd76f76a37ac3d894c4c6d7cee18b4baf6cdf44

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Protein-ligand interaction prediction: an improved chemogenomics approach (2008, background): “Contact: laurent.jacob@ensmp.fr Supplementary information: Supplementary data are available at Bioinformatics online.”
Click chemistry: 1,2,3-triazoles as pharmacophores. (2011, background): “The wide scope of CuAAC is firmly demonstrated by the use in different areas of life and material sciences such as drug discovery,([10])bioconjugation,([11]) polymer and materials science,([12]) and related areas [13] including supramolecular chemistry.”
Global Optimization Algorithms -- Theory and Application (2009, neutral): “Bäck [274]: Evolutionary Algorithms in Theory and Practice: Evolution Strategies, Evolutionary Programming, Genetic Algorithms Bäck, Fogel, and Michalewicz [275]: Handbook of Evolutionary Computation Fogel [442]: Evolutionary Computation: The Fossil Record Deb [12]: Multi-Objective Optimization Usin”
Molecular representations in AI-driven drug discovery: a review and practical guide (2020, methodology): “In most cases this is done through graph representation learning, by which a graph embedding is obtained from the full graph representation using a graph network [127, 128]; the learned graph embedding can be used as input to a property prediction model, such as a RF or DNN, in the same way a classi”
Use of Proteomics and Peptidomics Methods in Food Bioactive Peptide Science and Engineering (2012, methodology): “Another important application of chemometrics is the QSAR as a method in molecular design [211].”
The role of fluorine in medicinal chemistry (2007, background): “The role of fluorine is further highlighted by the observation that there is substantial flexibility in the 3-position of the pyrazole and trifluoromethyl and difluoromethyl groups were optimal in terms of potency and selectivity [20].”
The influence of lipophilicity in drug discovery and design (2012, neutral): “However it is important to note that since bioavailability is a composite parameter, when considering two of the components of this parameter like solubility and permeability, the use of log D (optimally between 1 and 3) is likely more relevant [68].”