Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods
Highlights•Repurposing existing drugs for new diseases is cost effective and time saving.•In
silico methods are crucial for rapid drug screening in the early stages.•Machine learning …
silico methods are crucial for rapid drug screening in the early stages.•Machine learning …
[HTML][HTML] The structural basis of antibody-antigen recognition
I Sela-Culang, V Kunik, Y Ofran - Frontiers in immunology, 2013 - frontiersin.org
The function of antibodies (Abs) involves specific binding to antigens (Ags) and activation of
other components of the immune system to fight pathogens. The six hypervariable loops …
other components of the immune system to fight pathogens. The six hypervariable loops …
Computational optimization of antibody humanness and stability by systematic energy-based ranking
A Tennenhouse, L Khmelnitsky, R Khalaila… - Nature biomedical …, 2024 - nature.com
Conventional methods for humanizing animal-derived antibodies involve grafting their
complementarity-determining regions onto homologous human framework regions …
complementarity-determining regions onto homologous human framework regions …
Molecularly imprinted polypyrrole nanotubes based electrochemical sensor for glyphosate detection
An electrochemical sensor based on molecularly imprinted polypyrrole nanotubes (MIPNs)
has been developed for the detection of glyphosate (Gly) with high sensitivity and specificity …
has been developed for the detection of glyphosate (Gly) with high sensitivity and specificity …
Computational approaches to therapeutic antibody design: established methods and emerging trends
Antibodies are proteins that recognize the molecular surfaces of potentially noxious
molecules to mount an adaptive immune response or, in the case of autoimmune diseases …
molecules to mount an adaptive immune response or, in the case of autoimmune diseases …
SAbDab: the structural antibody database
Structural antibody database (SAbDab; http://opig. stats. ox. ac. uk/webapps/sabdab) is an
online resource containing all the publicly available antibody structures annotated and …
online resource containing all the publicly available antibody structures annotated and …
[HTML][HTML] Performance and its limits in rigid body protein-protein docking
The development of fast Fourier transform (FFT) algorithms enabled the sampling of billions
of complex conformations and thus revolutionized protein-protein docking. FFT-based …
of complex conformations and thus revolutionized protein-protein docking. FFT-based …
[HTML][HTML] A compact vocabulary of paratope-epitope interactions enables predictability of antibody-antigen binding
Antibody-antigen binding relies on the specific interaction of amino acids at the paratope-
epitope interface. The predictability of antibody-antigen binding is a prerequisite for de novo …
epitope interface. The predictability of antibody-antigen binding is a prerequisite for de novo …
A specific antidote for dabigatran: functional and structural characterization
F Schiele, J van Ryn, K Canada… - Blood, The Journal …, 2013 - ashpublications.org
Dabigatran etexilate is a direct thrombin inhibitor and used widely as an anticoagulant for
the prevention of stroke in patients with atrial fibrillation. However, anticoagulation therapy …
the prevention of stroke in patients with atrial fibrillation. However, anticoagulation therapy …
Non-specificity as the sticky problem in therapeutic antibody development
Antibodies are highly potent therapeutic scaffolds with more than a hundred different
products approved on the market. Successful development of antibody-based drugs …
products approved on the market. Successful development of antibody-based drugs …