A practical guide to large-scale docking
Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …
common in early drug and probe discovery. As computer efficiency has improved and …
Challenges and advances in clinical applications of mesenchymal stromal cells
T Zhou, Z Yuan, J Weng, D Pei, X Du, C He… - Journal of hematology & …, 2021 - Springer
Mesenchymal stromal cells (MSCs), also known as mesenchymal stem cells, have been
intensely investigated for clinical applications within the last decades. However, the majority …
intensely investigated for clinical applications within the last decades. However, the majority …
Benchmarking AlphaFold‐enabled molecular docking predictions for antibiotic discovery
Efficient identification of drug mechanisms of action remains a challenge. Computational
docking approaches have been widely used to predict drug binding targets; yet, such …
docking approaches have been widely used to predict drug binding targets; yet, such …
Accelerating antibiotic discovery through artificial intelligence
MCR Melo, JRMA Maasch… - Communications …, 2021 - nature.com
By targeting invasive organisms, antibiotics insert themselves into the ancient struggle of the
host-pathogen evolutionary arms race. As pathogens evolve tactics for evading antibiotics …
host-pathogen evolutionary arms race. As pathogens evolve tactics for evading antibiotics …
Boosting protein–ligand binding pose prediction and virtual screening based on residue–atom distance likelihood potential and graph transformer
The past few years have witnessed enormous progress toward applying machine learning
approaches to the development of protein–ligand scoring functions. However, the robust …
approaches to the development of protein–ligand scoring functions. However, the robust …
Discovering small-molecule senolytics with deep neural networks
The accumulation of senescent cells is associated with aging, inflammation and cellular
dysfunction. Senolytic drugs can alleviate age-related comorbidities by selectively killing …
dysfunction. Senolytic drugs can alleviate age-related comorbidities by selectively killing …
New machine learning and physics-based scoring functions for drug discovery
Scoring functions are essential for modern in silico drug discovery. However, the accurate
prediction of binding affinity by scoring functions remains a challenging task. The …
prediction of binding affinity by scoring functions remains a challenging task. The …
[HTML][HTML] New avenues in artificial-intelligence-assisted drug discovery
C Cerchia, A Lavecchia - Drug Discovery Today, 2023 - Elsevier
Over the past decade, the amount of biomedical data available has grown at unprecedented
rates. Increased automation technology and larger data volumes have encouraged the use …
rates. Increased automation technology and larger data volumes have encouraged the use …
Protein–ligand docking in the machine-learning era
Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
[HTML][HTML] Enhancing preclinical drug discovery with artificial intelligence
Artificial intelligence (AI) is becoming an integral part of drug discovery. It has the potential to
deliver across the drug discovery and development value chain, starting from target …
deliver across the drug discovery and development value chain, starting from target …