Concepts of artificial intelligence for computer-assisted drug discovery
X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019 - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …
opportunities for the discovery and development of innovative drugs. Various machine …
Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions
New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …
An overview of scoring functions used for protein–ligand interactions in molecular docking
J Li, A Fu, L Zhang - Interdisciplinary Sciences: Computational Life …, 2019 - Springer
Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …
modeling applications. The reliability of molecular docking depends on the accuracy of the …
Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges
IA Guedes, FSS Pereira, LE Dardenne - Frontiers in pharmacology, 2018 - frontiersin.org
Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …
knowledge of the three-dimensional structure of the target of interest in the design of new …
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking
Molecule docking has been regarded as a routine tool for drug discovery, but its accuracy
highly depends on the reliability of scoring functions (SFs). With the rapid development of …
highly depends on the reliability of scoring functions (SFs). With the rapid development of …
Forging the basis for developing protein–ligand interaction scoring functions
Z Liu, M Su, L Han, J Liu, Q Yang, Y Li… - Accounts of chemical …, 2017 - ACS Publications
Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …
evaluation of protein–ligand interactions. They are often applied in combination with …
TopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions
Although deep learning approaches have had tremendous success in image, video and
audio processing, computer vision, and speech recognition, their applications to three …
audio processing, computer vision, and speech recognition, their applications to three …
Performance of machine-learning scoring functions in structure-based virtual screening
Classical scoring functions have reached a plateau in their performance in virtual screening
and binding affinity prediction. Recently, machine-learning scoring functions trained on …
and binding affinity prediction. Recently, machine-learning scoring functions trained on …
Machine learning classification can reduce false positives in structure-based virtual screening
YO Adeshina, EJ Deeds… - Proceedings of the …, 2020 - National Acad Sciences
With the recent explosion in the size of libraries available for screening, virtual screening is
positioned to assume a more prominent role in early drug discovery's search for active …
positioned to assume a more prominent role in early drug discovery's search for active …
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
QU Ain, A Aleksandrova, FD Roessler… - Wiley Interdisciplinary …, 2015 - Wiley Online Library
Docking tools to predict whether and how a small molecule binds to a target can be applied
if a structural model of such target is available. The reliability of docking depends, however …
if a structural model of such target is available. The reliability of docking depends, however …