Concepts of artificial intelligence for computer-assisted drug discovery
X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019 - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …
opportunities for the discovery and development of innovative drugs. Various machine …
Smelling the disease: Diagnostic potential of breath analysis
Breath analysis is a relatively recent field of research with much promise in scientific and
clinical studies. Breath contains endogenously produced volatile organic components …
clinical studies. Breath contains endogenously produced volatile organic components …
SMILES to smell: decoding the structure–odor relationship of chemical compounds using the deep neural network approach
Finding the relationship between the structure of an odorant molecule and its associated
smell has always been an extremely challenging task. The major limitation in establishing …
smell has always been an extremely challenging task. The major limitation in establishing …
Artificial intelligence in intestinal polyp and colorectal cancer prediction
Artificial intelligence (AI) algorithms and their application to disease detection and decision
support for healthcare professions have greatly evolved in the recent decade. AI has been …
support for healthcare professions have greatly evolved in the recent decade. AI has been …
DeePred-BBB: A blood brain barrier permeability prediction model with improved accuracy
The blood-brain barrier (BBB) is a selective and semipermeable boundary that maintains
homeostasis inside the central nervous system (CNS). The BBB permeability of compounds …
homeostasis inside the central nervous system (CNS). The BBB permeability of compounds …
An integrated transfer learning and multitask learning approach for pharmacokinetic parameter prediction
Background: Pharmacokinetic evaluation is one of the key processes in drug discovery and
development. However, current absorption, distribution, metabolism, and excretion …
development. However, current absorption, distribution, metabolism, and excretion …
[HTML][HTML] User-friendly and industry-integrated AI for medicinal chemists and pharmaceuticals
Artificial intelligence has brought crucial changes to the whole field of natural sciences.
Myriads of machine learning algorithms have been developed to facilitate the work of …
Myriads of machine learning algorithms have been developed to facilitate the work of …
Unlocking the microbial studies through computational approaches: how far have we reached?
The metagenomics approach accelerated the study of genetic information from uncultured
microbes and complex microbial communities. In silico research also facilitated an …
microbes and complex microbial communities. In silico research also facilitated an …
Prediction of human intestinal absorption of compounds using artificial intelligence techniques
Background: Information about Pharmacokinetics of compounds is an essential component
of drug design and development. Modeling the pharmacokinetic properties require …
of drug design and development. Modeling the pharmacokinetic properties require …
Multiomics technologies: role in disease biomarker discoveries and therapeutics
Medical research has been revolutionized after the publication of the full human genome.
This was the major landmark that paved the way for understanding the biological functions …
This was the major landmark that paved the way for understanding the biological functions …