Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26826
Abstract: Multi‐parameter optimization (MPO) is a major challenge in new chemical entity (NCE) drug discovery. Recently, promising results were reported for deep learning generative models applied to de novo molecular design, but, to our knowledge, until… read more here.
Keywords: generative models; optimization; based novo; novo design ... See more keywords
Ligand‐based Modeling for the Prediction of Pharmacophore Features for Multi‐targeted Inhibition of the Arachidonic Acid Cascade
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Informatics"
DOI: 10.1002/minf.201700073
Abstract: The single‐target drugs against the arachidonic acid inflammatory pathway are associated with serious side effects, hence, as a first step towards multi‐target drugs, we have studied the pharmacophoric features common to the inhibitors of 5‐lipoxygenase‐activating… read more here.
Keywords: ligand based; modeling prediction; based modeling; arachidonic acid ... See more keywords
Critical Assessment of State‐of‐the‐Art Ligand‐Based Virtual Screening Methods
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Informatics"
DOI: 10.1002/minf.202200103
Abstract: The availability of large chemical libraries containing hundreds of millions to billions of diverse drug‐like molecules combined with an almost unlimited amount of compute power to achieve scientific calculations has led investors and researchers to… read more here.
Keywords: state art; virtual screening; ligand based; screening methods ... See more keywords
Ligand-Based Shielding Effect Induced Efficient Near-Infrared Electrochemiluminescence of Gold Nanoclusters and Its Sensing Application.
Sign Up to like & getrecommendations! Published in 2023 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.2c04939
Abstract: Preparing high-efficiency ECL gold nanoclusters (Au NCs) still faces a serious challenge due to the poor stability of co-reactant radicals in aqueous media. Herein, we report a ligand-based shielding effect induced record near-infrared (λmax =… read more here.
Keywords: ligand based; chemistry; ligand; shielding effect ... See more keywords
Uncoupled Redox-Inactive Lewis Acids in the Secondary Coordination Sphere Entice Ligand-Based Nitrite Reduction.
Sign Up to like & getrecommendations! Published in 2018 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.8b00032
Abstract: Metal complexes composed of redox-active pyridinediimine (PDI) ligands are capable of forming ligand-centered radicals. In this Forum article, we demonstrate that integration of these types of redox-active sites with bioinspired secondary coordination sphere motifs produce… read more here.
Keywords: coordination sphere; ligand based; secondary coordination; redox inactive ... See more keywords
Flexible-Ligand-Based Self-adaptive Metal-Organic Material for Supramolecular Selective Recognition of Similar Natural Molecules.
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b00148
Abstract: A flexible-ligand-based metal-organic cage containing functional amide and secondary amino groups as guest-interacted sites has been synthesized. The synergistic effect between the size-defined cavity and self-adaptive backbone endows the cage excellent properties for the selective… read more here.
Keywords: ligand based; selective recognition; self adaptive; metal organic ... See more keywords
Ligand-Based Reactivity of Oxygenation and Alkylation in Cobalt Complexes Binding with (Thiolato)phosphine Derivatives.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b03740
Abstract: In our efforts to understand the nature of metal thiolates, we have explored the chemistry of cobalt ion supported by (thiolato)phosphine ligand derivatives. Herein, we synthesized and characterized a square-planar CoII complex binding with a… read more here.
Keywords: thiolato phosphine; ligand based; c6h3; phosphine ... See more keywords
Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00115
Abstract: Using the DUD-E+ benchmark, we explore the impact of using a single protein pocket or ligand for virtual screening compared with using ensembles of alternative pockets, ligands, and sets thereof. For both structure-based and ligand-based… read more here.
Keywords: dud; ligand based; performance; structure ... See more keywords
Structure- and Ligand-Based Discovery of Chromane Arylsulfonamide Nav1.7 Inhibitors for the Treatment of Chronic Pain.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.9b00141
Abstract: Using structure- and ligand-based design principles, a novel series of piperidyl chromane arylsulfonamide Nav1.7 inhibitors was discovered. Early optimization focused on improvement of potency through refinement of the low energy ligand conformation and mitigation of… read more here.
Keywords: ligand based; nav1 inhibitors; arylsulfonamide nav1; structure ligand ... See more keywords
Ligand-Based Control of Nickel Catalysts: Switching Chemoselectivity from One-Electron to Two-Electron Pathways in Competing Reactions of 4-Halotetrahydropyrans.
Sign Up to like & getrecommendations! Published in 2022 at "Organic letters"
DOI: 10.1021/acs.orglett.2c01335
Abstract: Development of nickel-catalyzed transformations would be facilitated by an improved ability to predict which ligands promote and suppress competing mechanisms. We evaluate ligand-based modulation of catalyst preference for one- or two-electron pathways employing 4-halotetrahydropyrans as… read more here.
Keywords: nickel catalysts; ligand based; two electron; electron ... See more keywords
Ligand-Based Phase Control in Porous Molecular Assemblies.
Sign Up to like & getrecommendations! Published in 2018 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.8b02015
Abstract: Functionalization of isophthalic acid ligands with linear alkoxide groups from ethoxy through pentoxy is shown to have a pronounced effect on both the synthesis of porous paddlewheel-based molecular assemblies and their resulting surface areas and… read more here.
Keywords: ligand based; phase; molecular assemblies; control porous ... See more keywords