scholarly journals Artificial intelligence in drug discovery: Recent advances and future perspectives

Author(s):  
José Jiménez-Luna ◽  
Francesca Grisoni ◽  
Nils Weskamp ◽  
Gisbert Schneider
2013 ◽  
Vol 3 (6) ◽  
pp. 594-613 ◽  
Author(s):  
Anna Artese ◽  
Simon Cross ◽  
Giosuè Costa ◽  
Simona Distinto ◽  
Lucia Parrotta ◽  
...  

2020 ◽  
Vol 11 (8) ◽  
pp. 876-884 ◽  
Author(s):  
Fandi Sutanto ◽  
Markella Konstantinidou ◽  
Alexander Dömling

In this review we provide a brief historic overview of covalent inhibitors and summarize recent advances focusing on developments in the last decade. Applications in challenging targets and future perspectives are also discussed.


2021 ◽  
pp. FDD59
Author(s):  
Alya A Arabi

The discovery paradigm of drugs is rapidly growing due to advances in machine learning (ML) and artificial intelligence (AI). This review covers myriad faces of AI and ML in drug design. There is a plethora of AI algorithms, the most common of which are summarized in this review. In addition, AI is fraught with challenges that are highlighted along with plausible solutions to them. Examples are provided to illustrate the use of AI and ML in drug discovery and in predicting drug properties such as binding affinities and interactions, solubility, toxicology, blood–brain barrier permeability and chemical properties. The review also includes examples depicting the implementation of AI and ML in tackling intractable diseases such as COVID-19, cancer and Alzheimer’s disease. Ethical considerations and future perspectives of AI are also covered in this review.


2019 ◽  
Vol 26 (28) ◽  
pp. 5340-5362 ◽  
Author(s):  
Xin Chen ◽  
Giuseppe Gumina ◽  
Kristopher G. Virga

:As a long-term degenerative disorder of the central nervous system that mostly affects older people, Parkinson’s disease is a growing health threat to our ever-aging population. Despite remarkable advances in our understanding of this disease, all therapeutics currently available only act to improve symptoms but cannot stop the disease progression. Therefore, it is essential that more effective drug discovery methods and approaches are developed, validated, and used for the discovery of disease-modifying treatments for Parkinson’s disease. Drug repurposing, also known as drug repositioning, or the process of finding new uses for existing or abandoned pharmaceuticals, has been recognized as a cost-effective and timeefficient way to develop new drugs, being equally promising as de novo drug discovery in the field of neurodegeneration and, more specifically for Parkinson’s disease. The availability of several established libraries of clinical drugs and fast evolvement in disease biology, genomics and bioinformatics has stimulated the momentums of both in silico and activity-based drug repurposing. With the successful clinical introduction of several repurposed drugs for Parkinson’s disease, drug repurposing has now become a robust alternative approach to the discovery and development of novel drugs for this disease. In this review, recent advances in drug repurposing for Parkinson’s disease will be discussed.


2019 ◽  
Vol 24 (32) ◽  
pp. 3829-3841 ◽  
Author(s):  
Lakshmanan Loganathan ◽  
Karthikeyan Muthusamy

Worldwide, colorectal cancer takes up the third position in commonly detected cancer and fourth in cancer mortality. Recent progress in molecular modeling studies has led to significant success in drug discovery using structure and ligand-based methods. This study highlights aspects of the anticancer drug design. The structure and ligand-based drug design are discussed to investigate the molecular and quantum mechanics in anti-cancer drugs. Recent advances in anticancer agent identification driven by structural and molecular insights are presented. As a result, the recent advances in the field and the current scenario in drug designing of cancer drugs are discussed. This review provides information on how cancer drugs were formulated and identified using computational power by the drug discovery society.


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