Alterations of discoidin domain receptor1 (DDR1) may lead to increased production of inflammatory cytokines, making DDR1 an attractive target for inflammatory bowel disease (IBD) therapy. A scaffold-based molecular design workflow was established and...
Current opinion in structural biology
Nov 22, 2021
De novo drug design is the process of generating novel lead compounds with desirable pharmacological and physiochemical properties. The application of deep learning (DL) in de novo drug design has become a hot topic, and many DL-based approaches have...
Medicinal chemistry is facing new challenges in approaching precision medicine. Several powerful new tools or improvements of already used tools are now available to medicinal chemists to help in the process of drug discovery, from a hit molecule to ...
Journal of chemical information and modeling
Nov 18, 2021
In recent years, deep learning-based methods have emerged as promising tools for drug design. Most of these methods are ligand-based, where an initial target-specific ligand data set is necessary to design potent molecules with optimized properties....
Machine learning models predicting the bioactivity of chemical compounds belong nowadays to the standard tools of cheminformaticians and computational medicinal chemists. Multi-task and federated learning are promising machine learning approaches tha...
The success of artificial intelligence (AI) models has been limited by the requirement of large amounts of high-quality training data, which is just the opposite of the situation in most drug discovery pipelines. Active learning (AL) is a subfield of...
Domain-aware artificial intelligence has been increasingly adopted in recent years to expedite molecular design in various applications, including drug design and discovery. Recent advances in areas such as physics-informed machine learning and reaso...
Journal of chemical information and modeling
Oct 26, 2021
In the past few years, molecular design has increasingly been using generative models from the emergent field of Deep Learning, proposing novel compounds that are likely to possess desired properties or activities. molecular design finds applicatio...
International journal of molecular sciences
Oct 26, 2021
Olfactory receptors (ORs) constitute the largest superfamily of G protein-coupled receptors (GPCRs). ORs are involved in sensing odorants as well as in other ectopic roles in non-nasal tissues. Matching of an enormous number of the olfactory stimulat...
International journal of molecular sciences
Oct 26, 2021
The theoretical prediction of drug-decorated nanoparticles (DDNPs) has become a very important task in medical applications. For the current paper, Perturbation Theory Machine Learning (PTML) models were built to predict the probability of different ...
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