Methods in molecular biology (Clifton, N.J.)
Jan 1, 2019
Molecular docking enables large-scale prediction of whether and how small molecules bind to a macromolecular target. Machine-learning scoring functions are particularly well suited to predict the strength of this interaction. Here we describe how to ...
Quantitative structure-activity relationship (QSAR) techniques, especially those that possess three-dimensional attributes, such as the comparative molecular field analysis (CoMFA), are frequently used in modern-day drug design and other related rese...
Anti-cancer agents in medicinal chemistry
Jan 1, 2019
Possibility and necessity of standardization of predictive models for anti-cancer activity are discussed. The hypothesis about rationality of common quantitative analysis of anti-cancer activity and carcinogenicity is developed. Potential of optimal ...
Toxicological sciences : an official journal of the Society of Toxicology
Aug 1, 2018
Animal-based methods for assessing chemical toxicity are struggling to meet testing demands. In silico approaches, including machine-learning methods, are promising alternatives. Recently, deep neural networks (DNNs) were evaluated and reported to ou...
Combinatorial chemistry & high throughput screening
Jan 1, 2018
BACKGROUND: Thrombin is the central protease of the vertebrate blood coagulation cascade, which is closely related to cardiovascular diseases. The inhibitory constant Ki is the most significant property of thrombin inhibitors.
The intertwining of chemoinformatics with artificial intelligence (AI) has given a tremendous fillip to the field of drug discovery. With the rapid growth of chemical data from high throughput screening and combinatorial synthesis, AI has become an i...
Combinatorial chemistry & high throughput screening
Jan 1, 2018
BACKGROUND: The efflux transporter multidrug resistance associated protein-2 belongs to ATP-binding cassette superfamily which plays an important role in multidrug resistance and drugdrug interactions. Efflux transporters are considered to be importa...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2018
With a view to introducing the concept of pharmacological space and its potential applications in investigating and predicting the toxic mechanisms of xenobiotics, this opening chapter describes the logical relations between conformational behavior, ...