Machine learning and deep learning in data-driven decision making of drug discovery and challenges in high-quality data acquisition in the pharmaceutical industry

SA Kumar, TD Ananda Kumar… - Future Medicinal …, 2022 - Taylor & Francis
Predicting novel small molecule bioactivities for the target deconvolution, hit-to-lead
optimization in drug discovery research, requires molecular representation. Previous reports …

Artificial intelligence to deep learning: machine intelligence approach for drug discovery

R Gupta, D Srivastava, M Sahu, S Tiwari, RK Ambasta… - Molecular …, 2021 - Springer
Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

Artificial intelligence in small molecule drug discovery from 2018 to 2023: Does it really work?

Q Lv, F Zhou, X Liu, L Zhi - Bioorganic Chemistry, 2023 - Elsevier
Utilizing artificial intelligence (AI) in drug design represents an advanced approach for
identifying targets and developing new drugs. Integrating AI techniques significantly reduces …

A review on deep learning-driven drug discovery: strategies, tools and applications

S Sumathi, K Suganya, K Swathi… - Current …, 2023 - ingentaconnect.com
It takes an average of 10-15 years to uncover and develop a new drug, and the process is
incredibly time-consuming, expensive, difficult, and ineffective. In recent years the dramatic …

Current strategies to address data scarcity in artificial intelligence-based drug discovery: A comprehensive review

A Gangwal, A Ansari, I Ahmad, AK Azad… - Computers in Biology …, 2024 - Elsevier
Artificial intelligence (AI) has played a vital role in computer-aided drug design (CADD). This
development has been further accelerated with the increasing use of machine learning (ML) …

Applications of deep-learning in exploiting large-scale and heterogeneous compound data in industrial pharmaceutical research

L David, J Arús-Pous, J Karlsson, O Engkvist… - Frontiers in …, 2019 - frontiersin.org
In recent years, the development of high-throughput screening (HTS) technologies and their
establishment in an industrialized environment have given scientists the possibility to test …

A systematic review of deep learning methodologies used in the drug discovery process with emphasis on in vivo validation

NM Koutroumpa, KD Papavasileiou… - International Journal of …, 2023 - mdpi.com
The discovery and development of new drugs are extremely long and costly processes.
Recent progress in artificial intelligence has made a positive impact on the drug …

Machine learning and artificial intelligence: a paradigm shift in big data-driven drug design and discovery

P Pasrija, P Jha, P Upadhyaya… - Current Topics in …, 2022 - benthamdirect.com
Background: The lengthy and expensive process of developing a novel medicine often takes
many years and entails a significant financial burden due to its poor success rate …

Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling

L Zhao, HL Ciallella, LM Aleksunes, H Zhu - Drug discovery today, 2020 - Elsevier
Highlights•Drug discovery has been advanced to a big data era with a large amount of
public data sources available.•Ten V features (volume, velocity, variety, veracity, validity …

Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries

C Selvaraj, I Chandra, SK Singh - Molecular diversity, 2021 - Springer
The global spread of COVID-19 has raised the importance of pharmaceutical drug
development as intractable and hot research. Developing new drug molecules to overcome …