Current progress and open challenges for applying deep learning across the biosciences

N Sapoval, A Aghazadeh, MG Nute… - Nature …, 2022 - nature.com
Deep Learning (DL) has recently enabled unprecedented advances in one of the grand
challenges in computational biology: the half-century-old problem of protein structure …

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 …

How will generative AI disrupt data science in drug discovery?

JP Vert - Nature Biotechnology, 2023 - nature.com
In the short few months since the release of ChatGPT 1, 2, the potential for large language
models (LLMs) and generative artificial intelligence (AI) to disrupt fields as diverse as art …

Graph embedding on biomedical networks: methods, applications and evaluations

X Yue, Z Wang, J Huang, S Parthasarathy… - …, 2020 - academic.oup.com
Motivation Graph embedding learning that aims to automatically learn low-dimensional
node representations, has drawn increasing attention in recent years. To date, most recent …

Semantic similarity and machine learning with ontologies

M Kulmanov, FZ Smaili, X Gao… - Briefings in …, 2021 - academic.oup.com
Ontologies have long been employed in the life sciences to formally represent and reason
over domain knowledge and they are employed in almost every major biological database …

Large language models and knowledge graphs: Opportunities and challenges

JZ Pan, S Razniewski, JC Kalo, S Singhania… - arXiv preprint arXiv …, 2023 - arxiv.org
Large Language Models (LLMs) have taken Knowledge Representation--and the world--by
storm. This inflection point marks a shift from explicit knowledge representation to a renewed …

DeepGO: predicting protein functions from sequence and interactions using a deep ontology-aware classifier

M Kulmanov, MA Khan, R Hoehndorf - Bioinformatics, 2018 - academic.oup.com
Motivation A large number of protein sequences are becoming available through the
application of novel high-throughput sequencing technologies. Experimental functional …

PharmKG: a dedicated knowledge graph benchmark for bomedical data mining

S Zheng, J Rao, Y Song, J Zhang, X Xiao… - Briefings in …, 2021 - academic.oup.com
Biomedical knowledge graphs (KGs), which can help with the understanding of complex
biological systems and pathologies, have begun to play a critical role in medical practice …

The case for data science in experimental chemistry: examples and recommendations

J Yano, KJ Gaffney, J Gregoire, L Hung… - Nature Reviews …, 2022 - nature.com
The physical sciences community is increasingly taking advantage of the possibilities
offered by modern data science to solve problems in experimental chemistry and potentially …

Affinity2Vec: drug-target binding affinity prediction through representation learning, graph mining, and machine learning

MA Thafar, M Alshahrani, S Albaradei, T Gojobori… - Scientific reports, 2022 - nature.com
Drug-target interaction (DTI) prediction plays a crucial role in drug repositioning and virtual
drug screening. Most DTI prediction methods cast the problem as a binary classification task …