Combining Docking Pose Rank and Structure with Deep Learning Improves Protein-Ligand Binding Mode Prediction over a Baseline Docking Approach [PDF]
Journal of Chemical Information and Modeling, 2019 We present a simple, modular graph-based convolutional neural network that takes structural information from protein-ligand complexes as input to generate models for activity and binding mode prediction.
Joseph A. Morrone +4 more
semanticscholar +1 more source
Enhancing the effectiveness of ligand-based virtual screening using data fusion [PDF]
, 2006 Data fusion is being increasingly used to combine the outputs of different types of sensor. This paper reviews the application of the approach to ligand-based virtual screening, where the sensors to be combined are functions that score molecules in a ...
Willett, P.
core +1 more source
Prognostic significance of TRAIL-R3 and CCR-2 expression in tumor epithelial cells of patients with early breast cancer [PDF]
, 2017 Tumor epithelial cells (TEpCs) and spindle-shaped stromal cells, not associated with the vasculature, of patients with early breast cancer express osteoprotegerin (OPG), tumor necrosis factor-related apoptosis-inducing ligand (TRAIL), receptor activator ...
Borzone, Francisco Raúl +12 more
core +2 more sources
Self-Assembled RANK Induces Osteoclastogenesis Ligand-Independently
Journal of Bone and Mineral Research, 2005 Abstract By immunoprecipitation assay, we showed that mouse RANK was self-assembled through its cytoplasmic domain located at position 534–539, whose domain was different form TRAF binding domains. Moreover, overexpression experiments showed that oligomeric RANK, which was self-associated, induced osteoclastogenesis ligand-independently.
Kanazawa, K., Kudo, A.
openaire +2 more sources
Sum Rules for Multi-Photon Spectroscopy of Ions in Finite Symmetry [PDF]
, 1998 Models describing one- and two-photon transitions for ions in crystalline environments are unified and extended to the case of parity-allowed and parity- forbidden p-photon transitions.
Au-chin Tang +27 more
core +2 more sources
FUSING SIMILARITY RANKINGS IN LIGAND-BASED VIRTUAL SCREENING [PDF]
Computational and Structural Biotechnology Journal, 2013 Data fusion is the name given to a range of methods for combining multiple sources of evidence. This mini-review summarizes the use of one such class of methods for combining the rankings obtained when similarity searching is used for ligand-based virtual screening.
openaire +4 more sources
Mathematical modelling of the pathogenesis of multiple myeloma-induced bone disease [PDF]
, 2014 Multiple myeloma (MM) is the second most common haematological malignancy and results in destructive bone lesions. The interaction between MM cells and the bone microenvironment plays an important role in the development of the tumour cells and MM ...
Blum B +6 more
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How proteins bind macrocycles [PDF]
, 2014 The potential utility of synthetic macrocycles (MCs) as drugs, particularly against low-druggability targets such as protein-protein interactions, has been widely discussed. There is little information, however, to guide the design of MCs for good target
Beglov, Dmitri +6 more
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High Serum Concentration of Interleukine-6 and Rank-ligand as Risk Factors for Osteoporosis in Estrogen Deficiency Post-menopausal Women [PDF]
, 2009 Osteoporosis in post-menopausal women is not merely due to deficient estrogenhormone production. The development of osteoporosis is due to increased boneresorption by osteoclasts. The osteoclast\u27s number and activity is controlled by activatingfactors
Bakta, M. (Made) +3 more
core
Detecting signatures of balancing selection to identify targets of anti-parasite immunity.
, 2010 Parasite antigen genes might evolve under frequency-dependent immune selection. The distinctive patterns of polymorphism that result can be detected using population genetic methods that test for signatures of balancing selection, allowing genes encoding
Conway, David J, Weedall, Gareth D
core +1 more source