Results 21 to 30 of about 1,051,632 (234)
Frontiers in Molecular Biosciences, 2023 Background: The dipeptide-alkylated nitrogen-mustard compound is a new kind of nitrogen-mustard derivative with a strong anti-tumor activity, which can be used as a potential anti-osteosarcoma chemotherapy drug.Objective: 2D- and 3D-QSAR (structure ...
Wenkun Zhuo +4 more
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VRI: 3D QSAR at variable resolution [PDF]
Journal of Computational Chemistry, 1999 VRI Variable Resolution Invariants is a new approach to quantitative structure)activity relations that makes use of three-dimensional features of molecules at different levels of spatial resolution as well as levels of resolution in atomic properties. These descriptors are independent of any numbering of the atoms of a molecule.
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Química Nova, 2010 This paper describes 2D-QSAR and 3D-QSAR studies against Candida albicans and Cryptococcus neofarmans for a set of 20 bisbenzamidines. In the studies of 2D-QSAR with C. albicans it was obtained a correlation between log MIC-1 and lipolo component-Z (r² =
Vera L. de Almeida +4 more
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BMC Chemistry, 2023 The application of QSAR analysis dates back a half-century ago and is currently continuously employed in any rational drug design. The multi-dimensional QSAR modeling can be a promising tool for researchers to develop reliable predictive QSAR models for ...
Babak Sokouti, Maryam Hamzeh-Mivehroud
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Automatic generation of alignments for 3D QSAR analyses [PDF]
Journal of Molecular Graphics and Modelling, 2001 Many 3D QSAR methods require the alignment of the molecules in a dataset, which can require a fair amount of manual effort in deciding upon a rational basis for the superposition. This paper describes the use of FBSS, a program for field-based similarity searching in chemical databases, for generating such alignments automatically. The CoMFA and CoMSIA
Jewell, N.E. +3 more
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[Logiciel] Open source 3D viewer [PDF]
, 2021 "Voyager is part of the Smithsonian’s Digitization Program Office’s 3D foundation pipeline.
Consortium 3D SHS Team
core
Molecules, 2012 Benzo[<em>c</em>]phenanthridine (BCP) derivatives were identified as topoisomerase I (TOP-I) targeting agents with pronounced antitumor activity.
Thi-Ngoc-Phuong Huynh +3 more
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3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D [PDF]
Journal of Cheminformatics, 2013 A novel set of 3D descriptors, based on local grid-based COSMO σ-profiles (LSPs), has been recently proposed as a promising alternative to force-field based MIFs in 3D-QSAR [1]. These descriptors are grounded in the quantum chemistry-based COSMO-RS theory, which has become one of the methods of choice for the prediction of fluid phase equilibrium ...
Paolo Tosco, Andreas Klamt
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Assessment of machine learning reliability methods for quantifying the applicability domain of QSAR regression models [PDF]
, 2014 The vastness of chemical space and the relatively small coverage by experimental data recording molecular properties require us to identify subspaces, or domains, for which we can confidently apply QSAR models.
Polajnar, Matija +9 more
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QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models [PDF]
, 2019 Quantitative structure–activity relationships (QSAR) modeling is a well-known computational technique with wide applications in fields such as drug design, toxicity predictions, nanomaterials, etc. However, QSAR researchers still face certain problems to
Amit Kumar Halder +7 more
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