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 ...
The discovery of targeted drugs heavily relies on three-dimensional (3D) structures of target proteins. When the 3D structure of a protein target is unknown, it is very difficult to design its corresponding targeted drugs. Although the 3D structures ...
Malaria is an infectious disease that affects over 216 million people worldwide, killing over 445,000 patients annually. Due to the constant emergence of parasitic resistance to the current antimalarial drugs, the discovery of new drug candidates is ...
PURPOSE: To investigate whether processing visual field (VF) measurements using a variational autoencoder (VAE) improves the structure-function relationship in glaucoma.
Journal of chemical information and modeling
Jan 3, 2020
Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. The classical approach ...
Advances in protein chemistry and structural biology
Dec 18, 2019
Structure based drug designing is an important endeavor in the field of structural bioinformatics. Previously the entire process was dependent on the wet-lab experiments to build libraries of ligand molecules. And the molecules used to be tested to d...
Bioorganic & medicinal chemistry letters
Dec 13, 2019
A series of new asymmetric bisamidine was designed, synthesized, and tested for their in-vitro antibacterial activity using a range of Gram-positive and Gram-negative pathogens. Most compounds demonstrated powerful antibacterial activity, and interes...
Proteins play important roles in living organisms, and their function is directly linked with their structure. Due to the growing gap between the number of proteins being discovered and their functional characterization (in particular as a result of ...