Advances in Protein-Ligand Binding Affinity Prediction via Deep Learning: A Comprehensive Study of Datasets, Data Preprocessing Techniques, and Model …

GA Abdelkader, JD Kim - Current drug targets, 2024 - benthamdirect.com
Background Drug discovery is a complex and expensive procedure involving several timely
and costly phases through which new potential pharmaceutical compounds must pass to get …

DrugRepoBank: A comprehensive database and discovery platform for accelerating drug repositioning

Y Huang, D Dong, W Zhang, R Wang, YCD Lin… - Database, 2024 - academic.oup.com
In recent years, drug repositioning has emerged as a promising alternative to the time-
consuming, expensive and risky process of developing new drugs for diseases. However …

Neuromorphic computing for modeling neurological and psychiatric disorders: implications for drug development

AS Raikar, J Andrew, PP Dessai, SM Prabhu… - Artificial Intelligence …, 2024 - Springer
The emergence of neuromorphic computing, inspired by the structure and function of the
human brain, presents a transformative framework for modelling neurological disorders in …

CapsEnhancer: an effective computational framework for identifying enhancers based on chaos game representation and capsule network

L Yao, P Xie, J Guan, CR Chung, Y Huang… - Journal of Chemical …, 2024 - ACS Publications
Enhancers are a class of noncoding DNA, serving as crucial regulatory elements in
governing gene expression by binding to transcription factors. The identification of …

[HTML][HTML] An end-to-end method for predicting compound-protein interactions based on simplified homogeneous graph convolutional network and pre-trained language …

Y Zhang, J Li, S Lin, J Zhao, Y Xiong… - Journal of …, 2024 - ncbi.nlm.nih.gov
Identification of interactions between chemical compounds and proteins is crucial for various
applications, including drug discovery, target identification, network pharmacology, and …

[HTML][HTML] NFSA-DTI: A Novel Drug–Target Interaction Prediction Model Using Neural Fingerprint and Self-Attention Mechanism

F Liu, H Xu, P Cui, S Li, H Wang, Z Wu - International Journal of …, 2024 - mdpi.com
Existing deep learning methods have shown outstanding performance in predicting drug–
target interactions. However, they still have limitations:(1) the over-reliance on locally …

DeepDrugmiR: a two-stage deep learning method for inferring small molecules' regulatory effects on microRNA expression

Y Huang, H Wu, Y Cai, D Dong, S Yu, Y Chen… - Proceedings of the 15th …, 2024 - dl.acm.org
MicroRNAs (miRNAs), vital regulators of gene expression and human health, are intimately
associated with diseases upon dysregulation. Small molecules have emerged as promising …

Drug-Protein Interactions Prediction Models Using Feature Selection and Classification Techniques

T Idhaya, A Suruliandi, SP Raja - Current Drug Metabolism, 2023 - ingentaconnect.com
Background: Drug-Protein Interaction (DPI) identification is crucial in drug discovery. The
high dimensionality of drug and protein features poses challenges for accurate interaction …

Drug-Target-Interaction Prediction with Contrastive and Siamese Transformers

D Ikechukwu, A Kumar - bioRxiv, 2023 - biorxiv.org
As machine learning (ML) becomes increasingly integrated into the drug development
process, accurately predicting Drug-Target Interactions (DTI) becomes a necessity for …

Transformer models for protein-guided drug compound generation: A comparison of amino acid sequences, pre-trained protein embeddings, SMILES, and SELFIES

D Fossl - 2024 - unbc.arcabc.ca
Drug discovery is a time-consuming and costly process that notoriously suffers from low
success rates. Increased availability of chemically relevant data and advances in machine …