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
AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.4c00136
Abstract: Ligand-based virtual screening (LBVS) can be pivotal for identifying potential drug leads, especially when the target protein’s structure is unknown. However, current LBVS methods are limited in their ability to consider the ligand conformational flexibility.… read more here.
Keywords: ligand based; lbvs; based virtual; virtual screening ... See more keywords
Ligand-Based Drug Discovery Leveraging State-of-the-Art Machine Learning Methodologies Exemplified by Cdr1 Inhibitor Prediction
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.5c00374
Abstract: Artificial intelligence (AI) is revolutionizing drug discovery with unprecedented speed and efficiency. In computer-aided drug design, structure-based and ligand-based methodologies are the main driving forces for innovation. In cases where no experimental structure or high-confidence… read more here.
Keywords: ligand based; drug; based drug; drug discovery ... See more keywords
Mining Medicinally Relevant Bioreduction Substrates Inspired by Ligand-Based Drug Design.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.4c01129
Abstract: Exploring the scope of biocatalytic transformations in the absence of enzyme structures without extensive experimentation is a challenging task. To expand the limited substrate capacity of carrot-mediated bioreduction and hunt for new medicinally relevant ketones… read more here.
Keywords: ligand based; chemistry; bioreduction; drug ... See more keywords