In silico methods and tools for drug discovery

B Shaker, S Ahmad, J Lee, C Jung, D Na - Computers in biology and …, 2021 - Elsevier
In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …

Deep learning in drug discovery: an integrative review and future challenges

H Askr, E Elgeldawi, H Aboul Ella… - Artificial Intelligence …, 2023 - Springer
Recently, using artificial intelligence (AI) in drug discovery has received much attention
since it significantly shortens the time and cost of developing new drugs. Deep learning (DL) …

Toward better drug discovery with knowledge graph

X Zeng, X Tu, Y Liu, X Fu, Y Su - Current opinion in structural biology, 2022 - Elsevier
Drug discovery is the process of new drug identification. This process is driven by the
increasing data from existing chemical libraries and data banks. The knowledge graph is …

The BioGRID interaction database: 2019 update

R Oughtred, C Stark, BJ Breitkreutz, J Rust… - Nucleic acids …, 2019 - academic.oup.com
Abstract The Biological General Repository for Interaction Datasets (BioGRID:
https://thebiogrid. org) is an open access database dedicated to the curation and archival …

Deep learning for drug repurposing: Methods, databases, and applications

X Pan, X Lin, D Cao, X Zeng, PS Yu… - Wiley …, 2022 - Wiley Online Library
Drug development is time‐consuming and expensive. Repurposing existing drugs for new
therapies is an attractive solution that accelerates drug development at reduced …

Accelerating antibiotic discovery through artificial intelligence

MCR Melo, JRMA Maasch… - Communications …, 2021 - nature.com
By targeting invasive organisms, antibiotics insert themselves into the ancient struggle of the
host-pathogen evolutionary arms race. As pathogens evolve tactics for evading antibiotics …

Open Targets: a platform for therapeutic target identification and validation

G Koscielny, P An, D Carvalho-Silva… - Nucleic acids …, 2017 - academic.oup.com
We have designed and developed a data integration and visualization platform that provides
evidence about the association of known and potential drug targets with diseases. The …

Drug–target interaction prediction: databases, web servers and computational models

X Chen, CC Yan, X Zhang, X Zhang, F Dai… - Briefings in …, 2016 - academic.oup.com
Identification of drug–target interactions is an important process in drug discovery. Although
high-throughput screening and other biological assays are becoming available …

Discovering protein drug targets using knowledge graph embeddings

SK Mohamed, V Nováček, A Nounu - Bioinformatics, 2020 - academic.oup.com
Motivation Computational approaches for predicting drug–target interactions (DTIs) can
provide valuable insights into the drug mechanism of action. DTI predictions can help to …

admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties

F Cheng, W Li, Y Zhou, J Shen, Z Wu, G Liu, PW Lee… - 2012 - ACS Publications
Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key
roles in the discovery/development of drugs, pesticides, food additives, consumer products …