FFLOM: A flow-based autoregressive model for fragment-to-lead optimization
J **, D Wang, G Shi, J Bao, J Wang… - Journal of Medicinal …, 2023 - ACS Publications
Recently, deep generative models have been regarded as promising tools in fragment-
based drug design (FBDD). Despite the growing interest in these models, they still face …
based drug design (FBDD). Despite the growing interest in these models, they still face …
Structure and RAF family kinase isoform selectivity of type II RAF inhibitors tovorafenib and naporafenib
Upon activation by RAS, RAF family kinases initiate signaling through the MAP kinase
cascade to control cell growth, proliferation, and differentiation. Among RAF isoforms (ARAF …
cascade to control cell growth, proliferation, and differentiation. Among RAF isoforms (ARAF …
Profiling prediction of nuclear receptor modulators with multi-task deep learning methods: toward the virtual screening
J Wang, C Lou, G Liu, W Li, Z Wu… - Briefings in …, 2022 - academic.oup.com
Nuclear receptors (NRs) are ligand-activated transcription factors, which constitute one of
the most important targets for drug discovery. Current computational strategies mainly focus …
the most important targets for drug discovery. Current computational strategies mainly focus …
Design and Optimization of 1H-1,2,3-Triazole-4-carboxamides as Novel, Potent, and Selective Inverse Agonists and Antagonists of PXR
The pregnane X receptor (PXR) is a key regulator of drug metabolism. Many drugs bind to
and activate PXR, causing adverse drug responses. This suggests that PXR inhibitors have …
and activate PXR, causing adverse drug responses. This suggests that PXR inhibitors have …
Organometallic–Erlotinib Conjugates Active against Lung Cancer Cells and as Emerging Virus Entry Inhibitors
P Biegański, M Gazecka, R Nowak, A Gorski… - …, 2024 - ACS Publications
Conjugation of organometallic entities to drug molecules is a strategy that often results in
products with new biological activity profiles compared to those of their progenitors. In this …
products with new biological activity profiles compared to those of their progenitors. In this …
Target Hop** from Protein Kinases to PXR: Identification of Small-Molecule Protein Kinase Inhibitors as Selective Modulators of Pregnane X Receptor from TüKIC …
EK Mustonen, T Pantsar, A Rashidian, J Reiner… - Cells, 2022 - mdpi.com
Small-molecule protein kinase inhibitors are used for the treatment of cancer, but off-target
effects hinder their clinical use. Especially off-target activation of the pregnane X receptor …
effects hinder their clinical use. Especially off-target activation of the pregnane X receptor …
Structure-Based De Novo Design for the Discovery of Miniprotein Inhibitors Targeting Oncogenic Mutant BRAF
JM Ham, M Kim, T Kim, SE Ryu, H Park - International Journal of …, 2024 - mdpi.com
Being a component of the Ras/Raf/MEK/ERK signaling pathway crucial for cellular
responses, the VRAF murine sarcoma viral oncogene homologue B1 (BRAF) kinase has …
responses, the VRAF murine sarcoma viral oncogene homologue B1 (BRAF) kinase has …
A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and …
C Carivenc, G Laconde, P Blanc… - Structural Biology and …, 2025 - journals.iucr.org
The ligand-binding domain (LBD) of the human nuclear receptor pregnane X receptor (PXR)
is known to crystallize in two different crystal forms, P212121 or P43212, depending on the …
is known to crystallize in two different crystal forms, P212121 or P43212, depending on the …
[PDF][PDF] Framework of medicinal chemistry to enhance rational design of Anti-Cancer activity
VN Agme, J Pandit, A Kumar, N Saranya… - Bull. Env. Pharmacol …, 2022 - researchgate.net
Organic-inorganic hybrid frames which have been hybridization polysaccharides consisting
of metal ions or groups and organic linkers are amongst the most recent classes of …
of metal ions or groups and organic linkers are amongst the most recent classes of …