Journal of chemical information and modeling
Feb 25, 2019
Chemical synthesis planning is a key aspect in many fields of chemistry, especially drug discovery. Recent implementations of machine learning and artificial intelligence techniques for retrosynthetic analysis have shown great potential to improve co...
Timely identification of adverse drug reactions (ADRs) is highly important in the domains of public health and pharmacology. Early discovery of potential ADRs can limit their effect on patient lives and also make drug development pipelines more robus...
canSAR (http://cansar.icr.ac.uk) is a public, freely available, integrative translational research and drug discovery knowlegebase. canSAR informs researchers to help solve key bottlenecks in cancer translation and drug discovery. It integrates genom...
Recently much effort has been invested in using convolutional neural network (CNN) models trained on 3D structural images of protein-ligand complexes to distinguish binding from non-binding ligands for virtual screening. However, the dearth of reliab...
Drug-drug interactions are preventable causes of medical injuries and often result in doctor and emergency room visits. Computational techniques can be used to predict potential drug-drug interactions. We approach the drug-drug interaction prediction...
Myasthenia gravis (MG) is an autoimmune disease. In recent years, considerable evidence has indicated that Gene Ontology (GO) functions, especially GO-biological processes, have important effects on the mechanisms and treatments of different diseases...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2019
The drug discovery process is conventionally regarded as resource intensive and complex. Therefore, research effort has been put into a process called drug repositioning with the use of computational methods. Similarity-based methods are common in pr...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2019
Drug-target networks have an important role in pharmaceutical innovation, drug lead discovery, and recent drug repositioning tasks. Many different in silico approaches for the identification of new drug-target interactions have been proposed, many of...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2019
Therapeutic effects of drugs are mediated via interactions between them and their intended targets. As such, prediction of drug-target interactions is of great importance. Drug-target interaction prediction is especially relevant in the case of drug ...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2019
The cost of new drug development has been increasing, and repurposing known medications for new indications serves as an important way to hasten drug discovery. One promising approach to drug repositioning is to take advantage of machine learning (ML...