Deep learning and transfer learning for cancer prediction based on gene expression data
The transcriptomics technologies (microarray, RNA sequencing) provide massive molecular-scale information about the patients. The...
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Ana Sayfa: Hoş Geldiniz
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Jun 30, 20225 min
Exploring kinase family inhibitors and their moiety preferences using deep SHAP
While it has been known that human protein kinases mediate most signal transductions in cells and their dysfunction can result in...
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Jun 28, 20224 min
Fragment hopping protocol for the design of small-molecule protein–protein interaction inhibitors
Fragment-based ligand discovery (FBLD) is one of the most successful approaches to designing small-molecule protein–protein interaction...
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Jun 27, 20225 min
In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Protein
The aim of drug design and development is to produce a drug that can inhibit the target protein and possess a balanced physicochemical...
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Jun 26, 20223 min
How to Approach Machine Learning-based Prediction ofDrug/Compound-Target Interactions
The identification of drug/compound-target interactions (DTIs) constitutes the basis of drug discovery, for which computational...
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Feb 26, 20225 min
How can SHAP values help to shape metabolic stability of chemical compounds?
It is not a mystery that the process of drug design and development is very complex and absorbs a huge amount of time and money. Although...
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Feb 26, 20229 min
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual S
The existence of a druggable binding pocket is a prerequisite for computational drug-target interaction studies including virtual...
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Feb 23, 20229 min
Human drug-pathway association prediction based on network consistency projection
They present a novel computational method for drug-pathway association prediction based on known drug-pathway associations. The...
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Feb 13, 20224 min
PlayMolecule Glimpse: Understanding Protein–Ligand Property Predictions with Interpretable NN
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks Deep learning has been...
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Feb 13, 20226 min
Protein Interaction Network Reconstruction by Incorporating Network Structure Information
Protein Interaction Network Reconstruction with a Structural Gated Attention Deep Model by Incorporating Network Structure Information...
Ana Sayfa: Blog2