FINDSITELHM: A Threading-Based Approach to Ligand Homology Modeling
نویسندگان
چکیده
منابع مشابه
FINDSITELHM: A Threading-Based Approach to Ligand Homology Modeling
Ligand virtual screening is a widely used tool to assist in new pharmaceutical discovery. In practice, virtual screening approaches have a number of limitations, and the development of new methodologies is required. Previously, we showed that remotely related proteins identified by threading often share a common binding site occupied by chemically similar ligands. Here, we demonstrate that acro...
متن کاملLow-homology protein threading
MOTIVATION The challenge of template-based modeling lies in the recognition of correct templates and generation of accurate sequence-template alignments. Homologous information has proved to be very powerful in detecting remote homologs, as demonstrated by the state-of-the-art profile-based method HHpred. However, HHpred does not fare well when proteins under consideration are low-homology. A p...
متن کاملFINDSITEcomb: A Threading/Structure-Based, Proteomic-Scale Virtual Ligand Screening Approach
Virtual ligand screening is an integral part of the modern drug discovery process. Traditional ligand-based, virtual screening approaches are fast but require a set of structurally diverse ligands known to bind to the target. Traditional structure-based approaches require high-resolution target protein structures and are computationally demanding. In contrast, the recently developed threading/s...
متن کاملHomology Modeling of Toll-Like Receptor Ligand-Binding Domains: A Leucine-Rich Repeat Assembly Approach
1 Abstract Toll-like receptors (TLRs) are in the front-line during the initiation of an innate immune response against invading pathogens. TLRs are type I transmembrane proteins that are expressed on the surface of immune system cells. They are evolutionarily conserved between insects and vertebrates. To date, 13 groups of mammalian TLRs have been identified, ten in humans and 13 in mice. They ...
متن کاملLigand-based pharmacophore modeling to identify plant-derived acetylcholinesterase inhibitor natural compounds in Alzheimer’s disease
Background: Alzheimer’s disease (AD) is a neurodegenerative disease characterized by decreased cognitive function in patients due to forming Aβ peptides and neurofibrillary tangles (NFT) in the brain. Therefore, the need to develop new treatments can reduce this risk. Acetylcholinesterase is one of the targets used in the design of new drugs for the treatment of AD. The researchers obtain new i...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: PLoS Computational Biology
سال: 2009
ISSN: 1553-7358
DOI: 10.1371/journal.pcbi.1000405