[HTML][HTML] Artificial intelligence in pharmaceutical technology and drug delivery design
Artificial intelligence (AI) has emerged as a powerful tool that harnesses anthropomorphic
knowledge and provides expedited solutions to complex challenges. Remarkable …
knowledge and provides expedited solutions to complex challenges. Remarkable …
[HTML][HTML] Integrating structure-based approaches in generative molecular design
Generative molecular design for drug discovery and development has seen a recent
resurgence promising to improve the efficiency of the design-make-test-analyse cycle; by …
resurgence promising to improve the efficiency of the design-make-test-analyse cycle; by …
Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor
Y Li, L Zhang, Y Wang, J Zou, R Yang, X Luo… - Nature …, 2022 - nature.com
The retrieval of hit/lead compounds with novel scaffolds during early drug development is an
important but challenging task. Various generative models have been proposed to create …
important but challenging task. Various generative models have been proposed to create …
[HTML][HTML] Deep learning facilitates multi-data type analysis and predictive biomarker discovery in cancer precision medicine
Cancer progression is linked to gene-environment interactions that alter cellular
homeostasis. The use of biomarkers as early indicators of disease manifestation and …
homeostasis. The use of biomarkers as early indicators of disease manifestation and …
Advances and challenges in de novo drug design using three-dimensional deep generative models
A persistent goal for de novo drug design is to generate novel chemical compounds with
desirable properties in a labor-, time-, and cost-efficient manner. Deep generative models …
desirable properties in a labor-, time-, and cost-efficient manner. Deep generative models …
Docking-based generative approaches in the search for new drug candidates
Highlights•Compound enumeration coupled with docking is rapidly gaining
popularity.•Docking-based generative models are reviewed.•New taxonomy for docking …
popularity.•Docking-based generative models are reviewed.•New taxonomy for docking …
Generative models should at least be able to design molecules that dock well: A new benchmark
T Cieplinski, T Danel, S Podlewska… - Journal of Chemical …, 2023 - ACS Publications
Designing compounds with desired properties is a key element of the drug discovery
process. However, measuring progress in the field has been challenging due to the lack of …
process. However, measuring progress in the field has been challenging due to the lack of …
[HTML][HTML] Artificial intelligence and machine learning in pharmacological research: bridging the gap between data and drug discovery
Artificial intelligence (AI) has transformed pharmacological research through machine
learning, deep learning, and natural language processing. These advancements have …
learning, deep learning, and natural language processing. These advancements have …
GENERA: a combined genetic/deep-learning algorithm for multiobjective target-oriented de novo design
This study introduces a new de novo design algorithm called GENERA that combines the
capabilities of a deep-learning algorithm for automated drug-like analogue design, called …
capabilities of a deep-learning algorithm for automated drug-like analogue design, called …
Tartarus: A benchmarking platform for realistic and practical inverse molecular design
The efficient exploration of chemical space to design molecules with intended properties
enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most …
enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most …