Computational approaches streamlining drug discovery

AV Sadybekov, V Katritch - Nature, 2023‏ - nature.com
Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

AI-powered therapeutic target discovery

FW Pun, IV Ozerov, A Zhavoronkov - Trends in pharmacological sciences, 2023‏ - cell.com
Disease modeling and target identification are the most crucial initial steps in drug
discovery, and influence the probability of success at every step of drug development …

A small-molecule TNIK inhibitor targets fibrosis in preclinical and clinical models

F Ren, A Aliper, J Chen, H Zhao, S Rao, C Kuppe… - Nature …, 2024‏ - nature.com
Idiopathic pulmonary fibrosis (IPF) is an aggressive interstitial lung disease with a high
mortality rate. Putative drug targets in IPF have failed to translate into effective therapies at …

Precision treatment in advanced hepatocellular carcinoma

X Yang, C Yang, S Zhang, H Geng, AX Zhu… - Cancer Cell, 2024‏ - cell.com
The past decade has witnessed significant advances in the systemic treatment of advanced
hepatocellular carcinoma (HCC). Nevertheless, the newly developed treatment strategies …

Machine learning-aided generative molecular design

Y Du, AR Jamasb, J Guo, T Fu, C Harris… - Nature Machine …, 2024‏ - nature.com
Abstract Machine learning has provided a means to accelerate early-stage drug discovery
by combining molecule generation and filtering steps in a single architecture that leverages …

AlphaFold2 and its applications in the fields of biology and medicine

Z Yang, X Zeng, Y Zhao, R Chen - Signal Transduction and Targeted …, 2023‏ - nature.com
Abstract AlphaFold2 (AF2) is an artificial intelligence (AI) system developed by DeepMind
that can predict three-dimensional (3D) structures of proteins from amino acid sequences …

Self-driving laboratories for chemistry and materials science

G Tom, SP Schmid, SG Baird, Y Cao, K Darvish… - Chemical …, 2024‏ - ACS Publications
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …

Machine learning in preclinical drug discovery

DB Catacutan, J Alexander, A Arnold… - Nature Chemical …, 2024‏ - nature.com
Drug-discovery and drug-development endeavors are laborious, costly and time consuming.
These programs can take upward of 12 years and cost US $2.5 billion, with a failure rate of …

Chemistry42: an AI-driven platform for molecular design and optimization

YA Ivanenkov, D Polykovskiy, D Bezrukov… - Journal of chemical …, 2023‏ - ACS Publications
Chemistry42 is a software platform for de novo small molecule design and optimization that
integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry …

Transforming Cardiovascular Care With Artificial Intelligence: From Discovery to Practice: JACC State-of-the-Art Review

R Khera, EK Oikonomou, GN Nadkarni… - Journal of the American …, 2024‏ - jacc.org
Artificial intelligence (AI) has the potential to transform every facet of cardiovascular practice
and research. The exponential rise in technology powered by AI is defining new frontiers in …