Journal of computer-aided molecular design
Oct 28, 2021
The advent of computational drug discovery holds the promise of significantly reducing the effort of experimentalists, along with monetary cost. More generally, predicting the binding of small organic molecules to biological macromolecules has far-re...
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...
The main protease of SARS-CoV-2 is a critical target for the design and development of antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative network via transfer learning in order to identify the four best candidates ca...
The prerequisite of therapeutic drug design and discovery is to identify novel molecules and developing lead candidates with desired biophysical and biochemical properties. Deep generative models have demonstrated their ability to find such molecules...
Journal of chemical information and modeling
Oct 15, 2021
One of the main challenges of structure-based virtual screening (SBVS) is the incorporation of the receptor's flexibility, as its explicit representation in every docking run implies a high computational cost. Therefore, a common alternative to inclu...
Blocking the main replicating enzyme, 3 Chymotrypsin-like protease (3CL) is the most promising drug development strategy against the SARS-CoV-2 virus, responsible for the current COVID-19 pandemic. In the present work, 9101 drugs obtained from the dr...
Journal of chemical information and modeling
Oct 11, 2021
Here, we report the implementation and application of a simple, structure-aware framework to generate target-specific screening libraries. Our approach combines advances in generative artificial intelligence (AI) with conventional molecular docking t...
INTRODUCTION: The implementation of Artificial Intelligence (AI) methodologies to drug discovery (DD) are on the rise. Several applications have been developed for structure-based DD, where AI methods provide an alternative framework for the identifi...
Journal of chemical theory and computation
Sep 23, 2021
Scoring functions are the essential component in molecular docking methods. An accurate scoring function is expected to distinguish the native ligand pose from decoy poses. Our previous experience (Pei et al. 2019, 59 (7), 3305-3315) proved that com...
Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains use AI, including molecular simulation for drug discovery. In this review, we provide an overview of ligand-protein molecular docking and how machine learnin...
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