[HTML][HTML] G–PLIP: Knowledge graph neural network for structure-free protein–ligand bioactivity prediction
SJ Crouzet, AM Lieberherr, K Atz, T Nilsson… - Computational and …, 2024 - Elsevier
Protein–ligand interactions (PLIs) determine the efficacy and safety profiles of small
molecule drugs. Existing methods rely on either structural information or resource-intensive …
molecule drugs. Existing methods rely on either structural information or resource-intensive …
Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives
The assessment of cardiotoxicity is a persistent problem in medicinal chemistry. Quantitative
structure–activity relationships (QSAR) are one possible way to build up models for …
structure–activity relationships (QSAR) are one possible way to build up models for …
hERGBoost: A gradient boosting model for quantitative IC50 prediction of hERG channel blockers
MS Yu, J Lee, Y Lee, D Cho, KS Oh, J Jang… - Computers in Biology …, 2025 - Elsevier
The human ether-a-go-go-related gene (hERG) potassium channel is pivotal in drug
discovery due to its susceptibility to blockage by drug candidate molecules, which can cause …
discovery due to its susceptibility to blockage by drug candidate molecules, which can cause …
Advances in the Application of In Silico ADMET Models–An Industry Perspective
W Wang, F Melnikov, J Napoli… - … Drug Discovery: Methods …, 2024 - Wiley Online Library
Small molecule drug discovery involves extensive evaluation of potencies, molecular
physicochemical properties, and pharmacokinetic (PK) properties related to absorption …
physicochemical properties, and pharmacokinetic (PK) properties related to absorption …