Results 101 to 110 of about 24,906 (269)

Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs

Scientific Reports
We have adopted the classification Read-Across Structure–Activity Relationship (c-RASAR) approach in the present study for machine-learning (ML)-based model development from a recently reported curated dataset of nephrotoxicity potential of orally active
Arkaprava Banerjee, Kunal Roy
doaj   +1 more source

Artificial intelligence streamlines scientific discovery of drug–target interactions

British Journal of Pharmacology, EarlyView.
Abstract Drug discovery is a complicated process through which new therapeutics are identified to prevent and treat specific diseases. Identification of drug–target interactions (DTIs) stands as a pivotal aspect within the realm of drug discovery and development. The traditional process of drug discovery, especially identification of DTIs, is marked by
Yuxin Yang, Feixiong Cheng
wiley   +1 more source

A comprehensive review of cluster methods for drug–drug interaction network

Quantitative Biology, Volume 14, Issue 1, March 2026.
Abstract The detection of drug–drug interaction (DDI) is crucial to the rational use of drug combinations. Experimentally, DDI detection is time‐consuming and laborious. Currently, researchers have developed a variety of computational methods to predict DDI.
Shuyuan Cao, Guixia Liu, Xiangrun Zhou, Ji Lv   +3 more
wiley   +1 more source

Chemoinformatics and Drug Discovery

Molecules, 2002
This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and ...
Arnold Hagler, Jun Xu
doaj   +1 more source

Leveraging 3D Molecular Spatial Visual Information and Multi‐Perspective Representations for Drug Discovery

Advanced Science, Volume 13, Issue 2, 9 January 2026.
A deep learning framework called MolVisGNN is proposed to fuse 3D molecular visual information of drugs with multi‐source features, which proves the importance of 3D molecular visual information of drugs and the advancedness of this model in the field of drug discovery, and provides a reference for how to more comprehensively express small molecule ...
Zimai Zhang, Xi Zhou, Yujie Qi, Xiaobo Zhu, Xun Deng, Feng Tan, Yuan Huang, Lun Hu, Zhuhong You, Pengwei Hu   +9 more
wiley   +1 more source

The Generated Databases (GDBs) as a Source of 3D-shaped Building Blocks for Use in Medicinal Chemistry and Drug Discovery

CHIMIA, 2020
Drug discovery is in constant need of new molecules to develop drugs addressing unmet medical needs. To assess the chemical space available for drug design, our group investigates the generated databases (GDBs) listing all possible organic molecules up ...
Kris Meier, Sven Bühlmann, Josep Arus-Pous, Jean-Louis Reymond   +3 more
doaj   +1 more source

Bacopa monnieri and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach

Biomolecules, 2020
Neurological diseases (NDs), especially Alzheimer’s and Spinocerebellar ataxia (SCA), can severely cause biochemical abnormalities in the brain, spinal cord and other nerves of human beings.
Rajendran Jeyasri, Pandiyan Muthuramalingam, V. Suba, M. Ramesh, J. Chen   +4 more
semanticscholar   +1 more source

Next‐generation Alzheimer's therapeutics: target assessment and enablement at the Indiana University School of Medicine–Purdue University TREAT‐AD Center

Alzheimer's &Dementia, Volume 22, Issue 1, January 2026.
Abstract The incidence of Alzheimer's disease (AD) continues to increase, despite decades of effort to develop disease‐modifying therapies. In response, the National Institute on Aging (NIA) established the TaRget Enablement to Accelerate Therapy Development for Alzheimer's Disease (TREAT‐AD) centers to address the gap between basic research and ...
Timothy I. Richardson, Rebecca C. Klein, Kun Huang, Jie Zhang, Andrew D. Mesecar, Jeffrey L. Dage, Brent Clayton, Bruce T. Lamb, Alan D. Palkowitz   +8 more
wiley   +1 more source

Fast, efficient fragment-based coordinate generation for Open Babel

Journal of Cheminformatics, 2019
Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for cheminformatics and across a wide range of molecular modeling.
Naruki Yoshikawa, Geoffrey R. Hutchison
doaj   +1 more source

Spirocyclic Diamine Scaffolds for Medicinal Chemistry

Helvetica Chimica Acta, Volume 109, Issue 1, January 2026.
Here we enumerated 391 spirocyclic diamine drug scaffolds with ring sizes four to eight and found that most of them are unknown. We prepared four novel such spirocycles and discovered a micromolar inhibitor of the M4 muscarinic receptor. ABSTRACT Medicinal chemistry requires the exploration of structurally diverse compound families to expand the ...
Aline Carrel, Alejandro Flores, Maedeh Darsaraee, Jean‐Louis Reymond   +3 more
wiley   +1 more source