AIMC Topic: Drug Discovery

Clear Filters Showing 1111 to 1120 of 1566 articles

Pharmaceutical Machine Learning: Virtual High-Throughput Screens Identifying Promising and Economical Small Molecule Inhibitors of Complement Factor C1s.

Biomolecules May 7, 2018
When excessively activated, C1 is insufficiently regulated, which results in tissue damage. Such tissue damage causes the complement system to become further activated to remove the resulting tissue damage, and a vicious cycle of activation/tissue da...
Humans Machine Learning Drug Discovery Quantitative Structure-Activity Relationship Small Molecule Libraries Complement C1 High-Throughput Screening Assays Databases, Chemical
View on PubMed DOI

Advancing drug discovery via GPU-based deep learning.

Expert opinion on drug discovery Apr 18, 2018
Neural Networks, Computer Drug Discovery Deep Learning Humans Computer Graphics
View on PubMed DOI

A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.

Malaria journal Apr 11, 2018
BACKGROUND: Nearly half of the world's population (3.2 billion people) were at risk of malaria in 2015, and resistance to current therapies is a major concern. While the standard of care includes drug combinations, there is a pressing need to identif...
Drug Synergism Protozoan Proteins Drug Combinations Drug Repositioning Antimalarials Malaria, Falciparum Plasmodium falciparum Machine Learning Drug Discovery Humans
View on PubMed DOI

Deep Learning for Drug Design: an Artificial Intelligence Paradigm for Drug Discovery in the Big Data Era.

The AAPS journal Mar 30, 2018
Over the last decade, deep learning (DL) methods have been extremely successful and widely used to develop artificial intelligence (AI) in almost every domain, especially after it achieved its proud record on computational Go. Compared to traditional...
Deep Learning Big Data Artificial Intelligence Drug Design Drug Discovery
View on PubMed DOI

Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?

Drug discovery today Mar 22, 2018
AI comes to lead optimization: medicinal chemistry in all disease areas can be accelerated by exploiting our pre-competitive knowledge in an unbiased way.
Data Mining High-Throughput Screening Assays Chemistry, Pharmaceutical Databases, Chemical Molecular Structure Pharmaceutical Preparations Drug Discovery Structure-Activity Relationship Artificial Intelligence Humans Animals
View on PubMed DOI

Improved Prediction of Blood-Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints.

The AAPS journal Mar 21, 2018
Blood-brain barrier (BBB) permeability of a compound determines whether the compound can effectively enter the brain. It is an essential property which must be accounted for in drug discovery with a target in the brain. Several computational methods ...
Drug Discovery Support Vector Machine Models, Biological Machine Learning Blood-Brain Barrier Permeability Humans
View on PubMed DOI

The rise of deep learning in drug discovery.

Drug discovery today Jan 31, 2018
Over the past decade, deep learning has achieved remarkable success in various artificial intelligence research areas. Evolved from the previous research on artificial neural networks, this technology has shown superior performance to other machine l...
Machine Learning Drug Discovery Neural Networks, Computer Diagnostic Imaging Datasets as Topic
View on PubMed DOI

K: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks.

Journal of chemical information and modeling Jan 29, 2018
Accurately predicting protein-ligand binding affinities is an important problem in computational chemistry since it can substantially accelerate drug discovery for virtual screening and lead optimization. We propose here a fast machine-learning appro...
Models, Chemical Ligands Databases, Protein Structure-Activity Relationship Computational Biology Proteins Drug Discovery Deep Learning Protein Binding
View on PubMed DOI

SCScore: Synthetic Complexity Learned from a Reaction Corpus.

Journal of chemical information and modeling Jan 26, 2018
Several definitions of molecular complexity exist to facilitate prioritization of lead compounds, to identify diversity-inducing and complexifying reactions, and to guide retrosynthetic searches. In this work, we focus on synthetic complexity and ref...
Drug Discovery Models, Molecular Neural Networks, Computer Databases, Chemical Combinatorial Chemistry Techniques
View on PubMed DOI

Potent pairing: ensemble of long short-term memory networks and support vector machine for chemical-protein relation extraction.

Database : the journal of biological databases and curation Jan 1, 2018
Biomedical researchers regularly discover new interactions between chemical compounds/drugs and genes/proteins, and report them in research literature. Having knowledge about these interactions is crucially important in many research areas such as pr...
Databases, Chemical Support Vector Machine Proteins Neural Networks, Computer Databases, Protein Pharmaceutical Preparations Drug Discovery Data Mining Deep Learning Protein Binding
View on PubMed DOI
Popular Topics
Recent Journals