Molecular dynamics simulations and applications in computational toxicology and nanotoxicology

C Selvaraj, S Sakkiah, W Tong, H Hong - Food and Chemical Toxicology, 2018 - Elsevier
Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical
researches to explore toxicity of various biological systems. Investigating biological systems …

Machine learning methods for predicting HLA-peptide binding activity

H Luo, H Ye, HW Ng, L Shi, W Tong… - … and biology insights, 2015 - journals.sagepub.com
As major histocompatibility complexes in humans, the human leukocyte antigens (HLAs)
have important functions to present antigen peptides onto T-cell receptors for immunological …

Development of decision forest models for prediction of drug-induced liver injury in humans using a large set of FDA-approved drugs

H Hong, S Thakkar, M Chen, W Tong - Scientific reports, 2017 - nature.com
Drug-induced liver injury (DILI) presents a significant challenge to drug development and
regulatory science. The FDA's Liver Toxicity Knowledge Base (LTKB) evaluated> 1000 …

Structure-based derivation and intramolecular cyclization of peptide inhibitors from PD-1/PD-L1 complex interface as immune checkpoint blockade for breast cancer …

K Zhou, J Lu, X Yin, H Xu, L Li, B Ma - Biophysical chemistry, 2019 - Elsevier
The interaction event between programmed death receptor-1 (PD-1) and its ligand (PD-L1)
functions as an essential immune checkpoint against cytotoxic T effector cell activation …

Drug hypersensitivity reactions: review of the state of the science for prediction and diagnosis

M Pallardy, R Bechara, J Whritenour… - Toxicological …, 2024 - academic.oup.com
Drug hypersensitivity reactions (DHRs) are a type of adverse drug reaction that can occur
with different classes of drugs and affect multiple organ systems and patient populations …

Molecular docking for identification of potential targets for drug repurposing

H Luo, W Mattes, DL Mendrick… - Current topics in …, 2016 - ingentaconnect.com
Using existing drugs for new indications (drug repurposing) is an effective method not only
to reduce drug development time and costs but also to develop treatments for new disease …

Design, cyclization, and optimization of MMP13–TIMP1 interaction-derived self-inhibitory peptides against chondrocyte senescence in osteoarthritis

W Zhang, C Zhang, C Luo, Y Zhan, B Zhong - International journal of …, 2019 - Elsevier
Abstract The matrix metallopeptidase 13 (MMP13) is a central regulator of chondrocyte
senescence that contributes to the development and progression of osteoarthritis (OA). In …

Design of epitope based vaccine against shrimp white spot syndrome virus (WSSV) by targeting the envelope proteins: an immunoinformatic approach

F Momtaz, J Foysal, M Rahman… - Turkish Journal of …, 2019 - espace.curtin.edu.au
The shrimp white spot syndrome virus (WSSV) causes significant damage to aquaculture
production worldwide but a vaccine, eliciting the immunogenicity of shrimps against WSSV …

Quantitative structure–activity relationship models for predicting risk of drug-induced liver injury in humans

H Hong, J Zhu, M Chen, P Gong, C Zhang… - Drug-induced liver …, 2018 - Springer
Drug-induced liver injury (DILI) risk in humans is a complicated safety concern due to
diverse mechanisms, various severity levels, variation in population groups, and difficulty in …

Machine‐Learning Prediction of Oral Drug‐Induced Liver Injury (DILI) via Multiple Features and Endpoints

X Liu, D Zheng, Y Zhong, Z Xia, H Luo… - BioMed Research …, 2020 - Wiley Online Library
Drug discovery is a costly process which usually takes more than 10 years and billions of
dollars for one successful drug to enter the market. Despite all the safety tests, drugs may …