Interest in docking technologies has grown parallel to the ever increasing number and diversity of 3D models for macromolecular therapeutic targets. Structure-Based Virtual Screening (SBVS) aims at leveraging these experimental structures to discover...
Activity landscape (AL) models are used for visualizing and interpreting structure-activity relationships (SARs) in compound datasets. Therefore, ALs are designed to present chemical similarity and compound potency information in context. Different t...
In combinatorial chemical approaches, optimizing the composition and arrangement of building blocks toward a particular function has been done using a number of methods, including high throughput molecular screening, molecular evolution, and computat...
'Polypharmacology' is usually used to describe the network-wide effect of a single compound, but traditional Chinese medicine (TCM) has a polypharmacological effect naturally based on the 'multi-components, multi-targets and multi-pathways' principle...
PURPOSE: To advance fundamental biological and translational research with the bacterium Neisseria gonorrhoeae through the prediction of novel small molecule growth inhibitors via naïve Bayesian modeling methodology.
In the last decade essential oils have attracted scientists with a constant increase rate of more than 7% as witnessed by almost 5000 articles. Among the prominent studies essential oils are investigated as antibacterial agents alone or in combinatio...
Journal of chemical information and modeling
May 5, 2020
Generation and prioritization of new molecules are the most central part of the drug design process. Matched molecular series analysis (MMSA) has recently been proposed as a formal approach that captures both of these key elements of design. In order...
Journal of computer-aided molecular design
May 2, 2020
Difficulties in interpreting machine learning (ML) models and their predictions limit the practical applicability of and confidence in ML in pharmaceutical research. There is a need for agnostic approaches aiding in the interpretation of ML models re...
The SAR Matrix (SARM) approach was originally conceived for the systematic identification of analog series, their structural organization, and graphical structure-activity relationship (SAR) analysis. For structurally related series, SARMs also produ...
Chronic pain is highly prevalent and poorly controlled, of which the accurate underlying mechanisms need be further elucidated. Herbal drugs have been widely used for controlling various pain disorders. The systematic integration of pain herbal data ...
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