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Deep learning methods for molecular representation and property prediction
Highlights•The deep learning method could effectively represent the molecular structure and
predict molecular property through diversified models.•One, two, and three-dimensional …
predict molecular property through diversified models.•One, two, and three-dimensional …
Paxlovid: Mechanism of Action, Synthesis, and In Silico Study
M Marzi, MK Vakil, M Bahmanyar… - BioMed Research …, 2022 - Wiley Online Library
In this work, the discovery and description of PF‐07321332, a major bioavailable oral SARS‐
CoV‐2 protease inhibitor with in vitro human coronavirus antiviral activity, and excellent …
CoV‐2 protease inhibitor with in vitro human coronavirus antiviral activity, and excellent …
Deep learning for drug repurposing: Methods, databases, and applications
Drug development is time‐consuming and expensive. Repurposing existing drugs for new
therapies is an attractive solution that accelerates drug development at reduced …
therapies is an attractive solution that accelerates drug development at reduced …
Structural basis of potential inhibitors targeting SARS-CoV-2 main protease
The Coronavirus disease-19 (COVID-19) pandemic is still devastating the world causing
significant social, economic, and political chaos. Corresponding to the absence of globally …
significant social, economic, and political chaos. Corresponding to the absence of globally …
Machine learning techniques for personalised medicine approaches in immune-mediated chronic inflammatory diseases: applications and challenges
In the past decade, the emergence of machine learning (ML) applications has led to
significant advances towards implementation of personalised medicine approaches for …
significant advances towards implementation of personalised medicine approaches for …
COVID-19 and SARS-CoV-2. Modeling the present, looking at the future
E Estrada - Physics reports, 2020 - Elsevier
Abstract Since December 2019 the Severe Acute Respiratory Syndrome Coronavirus 2
(SARS-CoV-2) has produced an outbreak of pulmonary disease which has soon become a …
(SARS-CoV-2) has produced an outbreak of pulmonary disease which has soon become a …
[HTML][HTML] Exploring the binding mechanism of PF-07321332 SARS-CoV-2 protease inhibitor through molecular dynamics and binding free energy simulations
The novel coronavirus disease, caused by severe acute respiratory coronavirus 2 (SARS-
CoV-2), rapidly spreading around the world, poses a major threat to the global public health …
CoV-2), rapidly spreading around the world, poses a major threat to the global public health …
Predicting drug–target binding affinity through molecule representation block based on multi-head attention and skip connection
Exiting computational models for drug–target binding affinity prediction have much room for
improvement in prediction accuracy, robustness and generalization ability. Most deep …
improvement in prediction accuracy, robustness and generalization ability. Most deep …
Perspectives on SARS-CoV-2 main protease inhibitors
The main protease (Mpro) plays a crucial role in severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) replication and is highly conserved, rendering it one of the …
coronavirus 2 (SARS-CoV-2) replication and is highly conserved, rendering it one of the …
GPCNDTA: prediction of drug-target binding affinity through cross-attention networks augmented with graph features and pharmacophores
Drug-target affinity prediction is a challenging task in drug discovery. The latest
computational models have limitations in mining edge information in molecule graphs …
computational models have limitations in mining edge information in molecule graphs …