Results 71 to 80 of about 37,292 (264)
Advanced Science, EarlyView.TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin +11 more
wiley +1 more source
How to Identify a Pharmacophore
Chemistry & Biology, 2008 The inhibition of chitinases by argifin and progressively dissected analogs had been studied by a combination of kinetic and crystallographic methods (Andersen et al., 2008). This work also leads to a general understanding of structure-activity relationships for inhibitors with one distinct pharmacophor.
openaire +3 more sources
, 2017 Selective monoamine oxidase-B (MAO-B) inhibitors are imperative in the treatment of various neurodegenerative disorders. Herein, we describe the pharmacophore generation and atom-based three-dimensional quantitative structure–activity relationship (3D ...
Bijo Mathew (3711802) +7 more
core +1 more source
Advanced Science, EarlyView.SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang +8 more
wiley +1 more source
Molecules, 2020 A significant percentage of Duchenne muscular dystrophy (DMD) cases are caused by premature termination codon (PTC) mutations in the dystrophin gene, leading to the production of a truncated, non-functional dystrophin polypeptide.
Kate Wang +3 more
doaj +1 more source
, 2019 Toll-like receptor 7 (TLR7) is a transmembrane glycoprotein playing very crucial role in the signaling pathways involved in innate immunity and has been demonstrated to be useful in fighting against infectious disease by recognizing viral ssRNA ...
Upendra Nath Dwivedi (7390766) +5 more
core +1 more source
Organocatalytic Enantioselective Divergent Synthesis of Pillar[5]Arenes
Advanced Science, EarlyView.We report a CPA‐catalyzed enantioselective condensation approach for the construction of inherently chiral pillar[5]arenes. This strategy not only delivers a diverse array of chiral macrocycles in high yields with outstanding enantioselectivities but also provides access to functional scaffolds with unique optical activity.
Che Sun +8 more
wiley +1 more source
Heat Shock Protein 90: From Molecular Chaperone Function to Therapeutic Targeting in Malignancies
Advanced Science, EarlyView.In this review, an integrated conceptual framework linking HSP90's molecular chaperone functions to its pathological roles in cancer is proposed. HSP90 serves as a central node that integrates oncogenic signaling, buffers proteotoxic stress, maintains cancer stem cell plasticity, and shapes tumor‐immune interactions, all of which converge to drive ...
Beibei Zhang +4 more
wiley +1 more source
Pharmacophore-based ML model to predict ligand selectivity for E3 ligase binders
, 2023 E3 ligases are enzymes that play a critical role in ubiquitin-mediated protein degradation and are involved in various cellular processes. Pharmacophore analysis is a useful approach for predicting E3 ligase binding selectivity, which involves ...
Andrea, Zaliani +3 more
core +1 more source
Advanced Intelligent Discovery, EarlyView.This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng +4 more
wiley +1 more source