[HTML][HTML] Machine learning small molecule properties in drug discovery
Abstract Machine learning (ML) is a promising approach for predicting small molecule
properties in drug discovery. Here, we provide a comprehensive overview of various ML …
properties in drug discovery. Here, we provide a comprehensive overview of various ML …
Decision tree‐based identification of important molecular fragments for protein‐ligand binding
B Li, Y Wang, Z Yin, L Xu, L Xie… - Chemical Biology & Drug …, 2024 - Wiley Online Library
Fragment‐based drug design is an emerging technology in pharmaceutical research and
development. One of the key aspects of this technology is the identification and quantitative …
development. One of the key aspects of this technology is the identification and quantitative …
[HTML][HTML] Poor Generalization by Current Deep Learning Models for Predicting Binding Affinities of Kinase Inhibitors
The extreme surge of interest over the past decade surrounding the use of neural networks
has inspired many groups to deploy them for predicting binding affinities of drug-like …
has inspired many groups to deploy them for predicting binding affinities of drug-like …
[HTML][HTML] Multimodal fused deep learning for drug property prediction: Integrating chemical language and molecular graph
X Lu, L Xie, L Xu, R Mao, X Xu, S Chang - Computational and Structural …, 2024 - Elsevier
Accurately predicting molecular properties is a challenging but essential task in drug
discovery. Recently, many mono-modal deep learning methods have been successfully …
discovery. Recently, many mono-modal deep learning methods have been successfully …
Δομική ανάλυση και υπολογιστική στόχευση του υποδοχέα ορμόνης απελευθέρωσης αυξητικής ορμόνης με δυνητικά βιοδραστικά μόρια
Κ Τσιανάκας - 2023 - polynoe.lib.uniwa.gr
Η ορμόνη απελευθέρωσης αυξητικής ορμόνης (Growth Hormone Releasing Hormone,
GHRH) είναι ένα νευροπεπτίδιο που αποτελείται από 44 αμινοξέα και παράγεται στον …
GHRH) είναι ένα νευροπεπτίδιο που αποτελείται από 44 αμινοξέα και παράγεται στον …
Protein-ligand binding affinity prediction using combined molecular dynamics simulations and deep learning algorithms
PY Libouban - 2023 - theses.hal.science
Interactions of small molecules with their target proteins are essential to pharmaceutical
research. In vitro experiments were developed to measure the binding affinity of protein …
research. In vitro experiments were developed to measure the binding affinity of protein …