• We summarize the docking results from an extended docking study that was done on 73 protein-ligand complexes comprised of large ligands. (rice.edu)
  • The design of ancillary ligands used to modify the structural and reactivity properties of metal complexes has evolved into a rapidly expanding sub-discipline in inorganic and organometallic chemistry. (thalia.at)
  • The proposed method involves preparing a processed-mixture-for-screening (PMFS) with each mixture sample and an exogenous reference ligand, initiating competitive binding among ligands from the PMFS to a target immobilized on magnetic particles, recovering target-ligand complexes in equilibrium by magnetic force, extracting and concentrating bound ligands, and analyzing ligands in the PMFS and the concentrated extract by chromatography. (biomedcentral.com)
  • This study reports a geometry-inspired ligand design rationale that selectively yields N,N - trans Re(O)(L N-O ) 2 Cl complexes. (utexas.edu)
  • Density functional theory calculations support the general strategy of introducing ligand steric hindrance to favor synthesis of N,N - trans Re(O)(L N-O ) 2 X and Tc(O)(L N-O ) 2 X complexes. (utexas.edu)
  • GIANT: pattern analysis of molecular interactions in 3D structures of protein-small ligand complexes. (omictools.com)
  • The combinatorial library strategy of using multiple candidate ligands in mixtures as library members is ideal in terms of cost and efficiency, but needs special screening methods to estimate the affinities of candidate ligands in such mixtures. (biomedcentral.com)
  • In theory, an ideal approach to the combinatorial library strategy would integrate the preparation of multiple candidate ligands in each mixture as a library member with the simultaneous estimation of affinities and the concurrent judgment of binding site(s) of all candidate ligands in the mixture as a sample. (biomedcentral.com)
  • Maximal binding affinity is achieved for a core that matches the receptor size and for linkers that have an equilibrium end-to-end distance that is slightly longer than the geometric separation between ligand core and receptor sites. (uio.no)
  • We construct an enhancement diagram that quantifies the multivalent binding affinity compared to monovalent ligands. (uio.no)
  • We conclude that multivalent ligands against influenza viral hemagglutinin (n = 3), cholera toxin (n = 5), and anthrax receptor (n = 7) can outperform monovalent ligands only for a monovalent ligand affinity that exceeds a core-size dependent threshold value. (uio.no)
  • Thus, multivalent drug design needs to balance core size, linker length, as well as monovalent ligand unit affinity. (uio.no)
  • Users can interactively analyze protein-small ligand binding modes with statistically determined interaction patterns rather than relying on a priori knowledge of the users. (omictools.com)
  • Ligands consist of a geometrically matching rigid polygonal core to which monovalent ligand units are attached via flexible linker polymers, closely mimicking existing experimental designs. (uio.no)
  • We also show that positional restraints can be applied to the large ligand using DINC: this is useful when computing a docked conformation of the ligand. (rice.edu)
  • This book will be a valuable reference for academic researchers and industry practitioners working in the field of ligand design, as well as those who work in the many areas in which the impact of ancillary ligand design has proven significant, for example synthetic organic chemistry, catalysis, medicinal chemistry, polymer science and materials chemistry. (thalia.at)
  • Both professors have a well-established track-record of working in the field of organometallic ligand design and catalysis, and have published extensively on the subjects of metal-catalyzed cross-coupling, novel transition-metal bond activation, and asymmetric catalysis. (thalia.at)
  • Soluble ligands have growing interest as targets and constitute 10% of novel targets in clinical trials. (miragenews.com)
  • A new study by Helgi Schiöth's research group in functional pharmacology at Uppsala University, illustrates the different classes of ligand-targeting drugs and targets as well as analyses the success of the different technology platforms. (miragenews.com)
  • In particular, soluble ligands have growing interest as targets with our previous studies showing they constitute 10% of novel targets in clinical trials. (miragenews.com)
  • The new study illustrates the different classes of ligand-targeting drugs and targets as well as analyses the success of the different technology platforms. (miragenews.com)
  • This emerging class of drug targets is very dynamic with nearly 300 agents reaching clinical development from 1992 to 2020 that target almost 99 unique ligands. (miragenews.com)
  • This paper explains how soluble ligands have become a very important fast growing class of drug targets while previously considered to be hardly druggable, explaines Misty Attwood and Jörgen Jonsson, researchers at Dept. of Neuroscience. (miragenews.com)
  • In the article the researchers explain why ligands as a type of drug target now merit consideration as a distinct and expanding group of targets for a range of therapeutic modalities that can exert their effects through single targets or selected combinations. (miragenews.com)
  • The angular steric restriction between ligand unit and linker polymer is shown to be a key parameter. (uio.no)
  • Variably sized alkyl groups (−Me, −CH 2 Ph, and −CH 2 Cy) were then introduced to the 2-(2′-hydroxyphenyl)-2-oxazoline (Hhoz) ligand to increase steric hindrance in the N,N - cis structure, and it was found that substituents as small as −Me completely eliminate the formation of N,N - cis isomers. (utexas.edu)
  • Herein, a new method to screen candidate ligands present in unknown molar quantities in mixtures was investigated. (biomedcentral.com)
  • This new method is robust and effective for each mixture possessing a limited number of candidate ligands whose molar quantities have moderate differences, and its integration with PCS has promise to routinely practice the mixture-based library strategy. (biomedcentral.com)
  • Ligands whose orbitals interact only weakly with the metal cation's orbitals are called weak-field ligands. (britannica.com)
  • For transition metal ions with electron configurations d 0 through d 3 and d 8 through d 10 , only one configuration is possible, so the net spin of the electrons in the complex is the same for both strong-field and weak-field ligands. (britannica.com)
  • Ligands that produce a small Δ are called weak-field ligands and lie at the left end of the series. (davidson.edu)
  • Since the late 1990s several research groups have shown the versatility and efficiency of trialkyl phosphine ligands for a variety of palladium-catalyzed transformations. (sigmaaldrich.com)
  • It readily undergoes free radical addition to olefins to generate sterically hindered tertiary phosphine ligands that are in turn useful in homogeneous catalysis. (solvay.com)
  • CYTOP® 266 has been used to generate sterically hindered tertiary alkylphosphines which are, in turn, useful phosphine ligands for homogeneous catalysis. (solvay.com)
  • The nucleic acids and ligands database (NALD) is concerned with the identification of ligands (drugs) that bind nucleic acids (NA) and provide users with sets of specific information in relation to the binding existing between both molecules. (springer.com)
  • Haem molecules occupy four ligand positions around the central iron atom, in a plane. (everything2.com)
  • Scientists from the University of York have developed a new synthetic route that delivers significant quantities of two very important sparteine-based chiral ligands that could help in future development of drug molecules. (york.ac.uk)
  • Sparteine and the sparteine surrogate, developed in York in 2002, are chiral ligands with the potential to synthesise mirror-image 'enantiomeric' compounds that have been widely used in metal-mediated reactions to tackle complex synthetic problems and generate drug molecules. (york.ac.uk)
  • Ligands: The ions or molecules that forms coordination covalent bond with metal ions in a coordination compound. (bartleby.com)
  • More particularly, the films are fabricated to present ligands at the film surface which are free to interact with specific target molecules thereby influencing the properties of the surface and allowing for the detection of changes in these properties. (google.ca)
  • It would be desirable to synthesize molecular films using functionalized molecules containing complex molecules such as, for example, ligands specific for biological receptors or enzymatic targets. (google.ca)
  • It would also be desirable if these ligands could covalently or non-covalently bind to molecules and to a linker optionally having an internal polymerizable group capable of cross-linking to form polymerized films. (google.ca)
  • The interactions of small molecules with proteins (protein-ligand interactions) mediate various biological phenomena including signal transduction and protein transcription and translation. (go.jp)
  • Recent developments in FPR (Fpr) and ligand studies have greatly expanded the scope of these receptors and ligands in host homeostasis and disease conditions, therefore helping to establish these molecules as potential targets for therapeutic intervention. (mdpi.com)
  • The binding of small ligands to biological molecules is central to most aspects of biological function. (worldcat.org)
  • He showed, among other things, that the formulas of many cobalt(III) and chromium(III) compounds can be understood if the metal has six ligands in an octahedral geometry. (wikipedia.org)
  • The magnitude of Δ t is smaller than for Δ o , because in a tetrahedral complex only 4 ligands influence the d-orbitals, whereas in an octahedral complex the d-orbitals are influenced by 6 ligands. (wikipedia.org)
  • The orbital splitting between the two sets of orbitals ( t 2 g and e g ) is designated as the orbital ligand field parameter , δ o (where o stands for octahedral). (britannica.com)
  • In March 2019, Ligand sold all rights to blockbuster drug, Promacta, to privately-held Royalty Pharma for $827 million. (nasdaq.com)
  • Ligand did not receive any Promacta royalties in the third quarter of 2019 and will not receive any Promacta royalties going forward. (benzinga.com)
  • As of September 30, 2019, Ligand had cash, cash equivalents and short-term investments of $1.1 billion. (benzinga.com)
  • We remind investors that Ligand completed the acquisition of UK-based biotechnology company, Vernalis, for $43 million in October 2018. (nasdaq.com)
  • We have developed five ligands for PET imaging of metabotropic glutamate subgroup 5 receptors and investigated mGluR functions in animal models of different neurodegenerative disorders. (ingentaconnect.com)
  • The relationship between ligand and binding partner is a function of charge, hydrophobicity, and molecular structure. (wikipedia.org)
  • The Department of Molecular Pharmacology offers state-of-the-art methods to study ligand-gated ion channels by electrophysiology and molecular biology techniques. (nature.com)
  • The HOMO (Highest Occupied Molecular Orbital) can be mainly of ligands or metal character. (wikipedia.org)
  • According to the molecular orbital theory, the HOMO of the ligand should have an energy that overlaps with the LUMO (Lowest Unoccupied Molecular Orbital) of the metal preferential. (wikipedia.org)
  • Binding of the metal with the ligands results in a set of molecular orbitals, where the metal can be identified with a new HOMO and LUMO (the orbitals defining the properties and reactivity of the resulting complex) and a certain ordering of the 5 d-orbitals (which may be filled, or partially filled with electrons). (wikipedia.org)
  • Such a theory is the so-called ligand field theory (LFT), which has its origin in the more general, but more complicated, theory of chemical bonding called the molecular orbital (MO) theory. (britannica.com)
  • In contrast, the surface ligands that dictate analogous "bonds" in nanoparticle-based crystals are molecular in nature ( 1 - 8 ) and are therefore sensitive to the presence of various chemical signals. (sciencemag.org)
  • To realize this goal, surface ligands must be capable of processing molecular binding events as inputs while producing changes in the nanoparticle bonding mode as outputs, all in a deterministic and reproducible manner. (sciencemag.org)
  • This application is a continuing application from the application entitled "SELF-ASSEMBLED MOLECULAR FILMS INCORPORATING A LIGAND" filed Nov. 26, 1990, Ser. (google.ca)
  • A new ligand that covalently attaches to the surface of colloidal CdSe/ CdS nanorods and can simultaneously chelate a molecular metal center is described. (osti.gov)
  • Density functional theory calculations show that the coordination of the free ligand to a CdS surface causes the formation of two hybridized molecular states that lie in the band gap of CdS. (osti.gov)
  • We thus followed in a mouse model as well as in several clinical situations the variations in plasma Flt3 ligand concentration, after either homogeneous or heterogeneous irradiations. (irsn.fr)
  • Only recently, have sp 2 -hybridized phosphorus compounds been utilized as ligands for transition metals in catalysis. (yorku.ca)
  • Their route uses common feedstock chemicals to make these chiral ligands on an unprecedented scale, moving away from the precarious use of naturally occurring compounds, and hence allowing supply issues to be addressed. (york.ac.uk)
  • A small number of ligands have been evaluated in patients, and while early tumor response is encouraging, the relapse rate is high and these compounds can cause adverse side effects. (eurekalert.org)
  • Ligand will be eligible to receive scaling interest in license economics based on its contribution and stage of development at the time of licensing related to the compounds. (nasdaq.com)
  • This book presents a systematic and comprehensive review of the information on chromatographic processes that involve the formation of coordination compounds, aiming not only to demonstrate the achievements that have been made in the theory of praxis of chromatography, but also to point out, as far as possible, the future of potential of ligand exchange chromatography. (routledge.com)
  • These ligands have been used in palladium catalyzed carbonylation and Suzuki-Miyaura cross-coupling reactions as well as the preparation of chiral organic compounds. (solvay.com)
  • In the previous exercise a collection of ligands were placed in order from those producing the smallest to the largest d-orbital splitting in coordination compounds. (davidson.edu)
  • 80% of their activity, indicating that sulfated compounds are the predominant VSN ligands in female mouse urine. (jneurosci.org)
  • The TmMe anion is a tridentate, tripodal ligand topologically similar to the more common Tp ligands, but the two classes of ligands differ in several ways. (wikipedia.org)
  • Dr James Firth, lead chemist on the project, said: "Our approach to the family of sparteine chiral ligands allows synthesis of either mirror-image form on a gram-scale for the first time. (york.ac.uk)
  • Privileged Chiral Ligands and Catalysts Qi-Lin Zhou 2011 H-U. Blaser, W. Brieden, B. Pugin, F. Spindler, M. Studer and A. Togni, Top. (wikipedia.org)
  • IPC No. U.S. Cocaine receptor binding ligands. (rti.org)
  • Although there are many known ligands for main olfactory receptor neurons, our understanding of the natural ligands for VSNs is woefully incomplete. (jneurosci.org)
  • ligands on cells for specific homing receptors on lymphocytes. (drugs.com)
  • Moreover, we showed that T lymphocytes are not the main regulator of plasma Flt3 ligand concentration as previously suggested, and that other cell types, possibly including bone marrow stromal cells, might be strongly implicated. (irsn.fr)
  • Sometimes reaction can be very slow, and even if the stability constants dictate that one ligand should be replaced with the other, it takes so long complex with lower stability constant may behave as a more stable one. (physicsforums.com)
  • The reaction of a copper complex bearing iminosemiquinone ligands with a CF 3 + source provides an unprecedented Cu II -CF 3 complex through ligand-based oxidation. (rsc.org)
  • The high oxidation state stabilizes the highly reduced ligands. (wikipedia.org)
  • [ citation needed ] For oxidation states of +4 and larger, the oxidation state becomes more of a formalism with much of the positive charge distributed between the ligands. (wikipedia.org)
  • Chapter 3 highlights the important role of the mechanical geometry on stabilising a Pt(II) centre in ligand substitution reactions and oxidation reactions. (bl.uk)
  • Our research is aimed at the synthesis on development of novel chelating ligands that exhibit low-coordinate trivalent phosphorus moieties. (yorku.ca)
  • A Josiphos ligand is a type of chiral diphosphine which has been modified to be substrate specific and is widely used for enantioselective synthesis. (wikipedia.org)
  • The Josiphos ligands, often called privileged ligands, are important because of their ability to give high yields in enantioselective synthesis. (wikipedia.org)
  • The ligand was successfully applied to the synthesis of the herbicide (S)-metolachlor, the active ingredient in the most common herbicide in the United States. (wikipedia.org)
  • Figure 4: Scheme for general synthesis of the Josiphos ligands An important improvement since the first intent, and already pointed out in figure 4, has been using the N(CH3)2 group as the leaving group and not acetate. (wikipedia.org)
  • We applied this principle to the design and synthesis of inorganic materials by preparing nanoparticles with reconfigurable surface ligands, where interparticle bonding can be programmed in response to specific chemical cues in a dynamic manner. (sciencemag.org)
  • This work presents the synthesis of tetraphosphine ligands, wherein chelating arms are available to coordinate each of the two metal centers. (archives-ouvertes.fr)
  • High-affinity ligand binding implies that a relatively low concentration of a ligand is adequate to maximally occupy a ligand-binding site and trigger a physiological response. (wikipedia.org)
  • Low-affinity binding (high K i level) implies that a relatively high concentration of a ligand is required before the binding site is maximally occupied and the maximum physiological response to the ligand is achieved. (wikipedia.org)
  • Recent results indicated that the plasma Flt3 ligand concentration was increased in patients suffering from either acquired or induced aplasia, suggesting that Flt3 ligand might be useful as a biological indicator of bone marrow status. (irsn.fr)
  • The results indicated that the concentration of Flt3 ligand in the blood reflects the bone marrow status, and that the follow-up of plasma Flt3 ligand concentration could give predictive information about the bone marrow function and the duration and severity of pancytopenia and thrombocytopenia. (irsn.fr)
  • Nevertheless, the clinical use of Flt3 ligand as a biological indicator of bone marrow damage require the knowledge of the mechanisms regulating the variations in plasma Flt3 ligand concentration. (irsn.fr)
  • In biochemistry and pharmacology , a ligand is a substance that forms a complex with a biomolecule to serve a biological purpose. (wikipedia.org)
  • An organic carbonate such as dimethyl carbonate is prepared by reacting an alcohol such as methanol with carbon monoxide and oxygen in the presence of a catalyst system containing Cu(OMe)Cl as a catalyst and a pyridine compound as a ligand of the catalyst system. (google.com)
  • Ligand is a BioPharma company with a business model that is based upon the concept of developing or acquiring royalty revenue generating assets and coupling them to an efficiently lean corporate cost structure. (annualreports.com)
  • This review underlines the efforts made in the last few years with regard to the use of tridentate ligands and beyond in the field of α-olefin polymerization using catalytic systems based on group IV metals. (mendeley.com)
  • The solvent provides a chemical environment for the ligand and receptor to adapt, and thus accept or reject each other as partners. (wikipedia.org)
  • and the oxygen is a ligand in the chemical sense for the iron! (everything2.com)
  • With the recent determination of the crystal structure of this receptor ( 9 , 10 ), we were interested to see how well the atomic model performed as a template for ligand discovery, using docking screens of large chemical libraries. (pnas.org)
  • 3. The system of claim 1 , wherein the ligands include at least one of the group consisting of: a protein, an antibody, a chemical composition, and mixtures thereof. (google.com)
  • Pentameric ligand-gated ion channels (pLGICs) are key players in the early events of electrical signal transduction at chemical synapses. (nature.com)
  • However, there are also organic species that can chelate a metal, providing some of its ligands. (everything2.com)
  • A particularly fruitful synthetic avenue has been the deployment of multi-dentate ancillary ligands bearing one or more substituents containing additional functionality, capable of weakly binding to the metal. (mendeley.com)
  • Coordination supramolecules (CSs), constructed by assembly of metal ions/clusters (referred as nodes) and organic bridging ligands (referred as linkers), are a class of inorganic-organic hybrid materials. (rsc.org)
  • Furthermore, the metal-ligand bond order can range from one to three. (wikipedia.org)
  • Ligands are classified in many ways, including: charge, size (bulk), the identity of the coordinating atom(s), and the number of electrons donated to the metal ( denticity or hapticity ). (wikipedia.org)
  • Polydentate ligand forms two or more coordination bond with metal ions to form a complex. (bartleby.com)
  • The six ligand donor orbitals are grouped into two sets, one of which has appropriate symmetry for interacting with the metal d z 2 orbital and the other with appropriate symmetry for interacting with the metal d x 2 -y 2 orbital. (davidson.edu)
  • The Lewis acid-base reaction between the metal and the ligand results in a set of low energy, fully occupied (because the original ligand donor orbitals were fully occupied) σ bonding orbitals that are primarily localized on the ligand and a set of high energy σ* orbitals that are primarily localized on the metal. (davidson.edu)
  • Three of the metal orbitals (d xy , d xz , and d yz ) do not interact with the ligand orbitals and remain as nonbonding orbitals completely centered on the metal. (davidson.edu)
  • The occupied ligand orbitals are lower in energy than the metal orbitals. (davidson.edu)
  • As a cautionary note, the classification of a metal ligand bond as being "multiple" bond order is ambiguous and even arbitrary because bond order is a formalism. (wikipedia.org)
  • The term 'metal ligand multiple bond" is often reserved for ligands of the type CR n and NR n (n = 0, 1, 2) and OR n (n = 0, 1) where R is H or an organic substituent, or pseudohalide. (wikipedia.org)
  • A ligand described in ionic terms can bond to a metal through however many lone pairs it has available. (wikipedia.org)
  • The dithiocarbamate$-$bipyridine ligand system facilitates hole transfer through energetic overlap at the inorganic$-$organic interface and conjugation through the organic ligand to a chelated metal center. (osti.gov)
  • Ligand expects Vernalis' technology to boost the company's long-term milestones and royalties potential. (nasdaq.com)
  • We believe that our double targeting ligands are the first PSMA ligands designed to make use of the blood pool as a 'safe zone' reservoir to protect sensitive organs and tissues from off-target effects of alpha irradiation and, simultaneously, to reduce kidney localization while maintaining excellent tumor targeting. (eurekalert.org)
  • In comparison to existing ligands proposed for targeted therapy of prostate cancer, RPS-027 has tumor-to-tissue ratios that predict a significant reduction in side effects during therapy. (eurekalert.org)
  • The Fas ligand or FasL is a type II transmembrane protein that belongs to the tumor necrosis factor (TNF) family. (bionity.com)