Journal of molecular graphics & modelling
Dec 25, 2022
Recently, molecular representation and property exploration, with the combination of neural network, play a critical role in the field of drug design and discovery for assisting in drug related research. However, previous research in molecular repres...
Artificial intelligence (AI) has emerged as a key player in modern healthcare, especially in the pharmaceutical industry for the development of new drugs and vaccine candidates [...].
Journal of chemical information and modeling
Dec 1, 2022
We report a novel framework for achieving fragment-based molecular design using pixel convolutional neural network (PixelCNN) combined with the simplified molecular input line entry system (SMILES) as molecular representation. While a widely used rec...
Journal of biomolecular structure & dynamics
Nov 24, 2022
The pandemic caused by Sars-CoV-2 is a viral infection that has generated one of the most significant health problems worldwide. Previous studies report the main protease (Mpro) as a potential target for this virus, as it is considered a crucial enzy...
The retrieval of hit/lead compounds with novel scaffolds during early drug development is an important but challenging task. Various generative models have been proposed to create drug-like molecules. However, the capacity of these generative models ...
International journal of molecular sciences
Nov 11, 2022
Accurately predicting ligand binding affinity in a virtual screening campaign is still challenging. Here, we developed hybrid neural network (HNN) machine deep learning methods, HNN-denovo and HNN-affinity, by combining the 3D-CNN (convolutional neur...
International journal of molecular sciences
Nov 10, 2022
Bladder cancer is the 10th most common cancer worldwide. Due to the lack of understanding of the oncogenic mechanisms between muscle-invasive bladder cancer (MIBC) and advanced bladder cancer (ABC) and the limitations of current treatments, novel the...
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences
Nov 5, 2022
Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest because of its potential to expedite and lower the cost of the drug development process. Drug discovery research is expensive and time-consuming, and it frequentl...
Journal of chemical information and modeling
Nov 5, 2022
Designing highly selective molecules for a drug target protein is a challenging task in drug discovery. This task can be regarded as a multiobjective problem that simultaneously satisfies criteria for various objectives, such as selectivity for a tar...
International journal of molecular sciences
Nov 5, 2022
Traditional drug design requires a great amount of research time and developmental expense. Booming computational approaches, including computational biology, computer-aided drug design, and artificial intelligence, have the potential to expedite the...
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