Results 241 to 250 of about 28,587,314 (277)

Ligand-Based Structural Hypotheses for Virtual Screening

Journal of Medicinal Chemistry, 2004
The majority of drug targets for small molecule therapeutics are proteins whose three-dimensional structure is not known to sufficient resolution to permit structure-based design. All three-dimensional QSAR approaches have a requirement for some hypothesis of ligand conformation and alignment, and predictions of molecular activity critically depend on ...
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Fragment Reweighting in Ligand-Based Virtual Screening

Advanced Science Letters, 2013
Based on the molecular similarity principle, functionally similar molecules are sought by searching molecular databases for structurally similar molecules to be used in rational drug design. The conventional 2-dimentional similarity methods are the most used methods to measure similarity of molecules, including fragments that are not related to the ...
Ali Ahmed, Naomie Salim, Ammar Abdo
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Critical Assessment of State‐of‐the‐Art Ligand‐Based Virtual Screening Methods

Molecular Informatics, 2022
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 have a renewed interest in virtual screening (VS) methods to identify ...
Simone Sciabola, Rubben Torella, Asako Nagata, Markus Boehm   +3 more
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Ligand-based virtual screening under partial shape constraints

Journal of Computer-Aided Molecular Design, 2017
Ligand-based virtual screening has proven to be a viable technology during the search for new lead structures in drug discovery. Despite the rapidly increasing number of published methods, meaningful shape matching as well as ligand and target flexibility still remain open challenges.
Mathias M. von Behren, Matthias Rarey
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A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening

Journal of Medicinal Chemistry, 2011
We present a probabilistic framework for interpreting structure-based virtual screening that returns a quantitative likelihood of observing bioactivity and can be quantitatively combined with ligand-based screening methods to yield a cumulative prediction that consistently outperforms any single screening metric.
Steven L, Swann, Scott P, Brown, Steven W, Muchmore, Hetal, Patel, Philip, Merta, John, Locklear, Philip J, Hajduk   +6 more
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Performance of Machine Learning Methods for Ligand-Based Virtual Screening

Combinatorial Chemistry & High Throughput Screening, 2009
Computational screening of compound databases has become increasingly popular in pharmaceutical research. This review focuses on the evaluation of ligand-based virtual screening using active compounds as templates in the context of drug discovery. Ligand-based screening techniques are based on comparative molecular similarity analysis of compounds with
Dariusz, Plewczynski, Stéphane A H, Spieser, Uwe, Koch   +2 more
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Quantum probability ranking principle for ligand-based virtual screening

Journal of Computer-Aided Molecular Design, 2017
Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of ...
Mohammed Mumtaz Al-Dabbagh, Naomie Salim, Mubarak Himmat, Ali Ahmed 0003, Faisal Saeed   +4 more
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Deep Learning for Ligand-Based Virtual Screening in Drug Discovery

2018 3rd International Conference on Pattern Analysis and Intelligent Systems (PAIS), 2018
Due to the time and cost problems with traditional drug discovery, new methods must be found to increase the declining efficiency of traditional approaches. Virtual Screening (VS) is one possible solution to solve this problem. VS of databases has become an attractive method for pharmaceutical research. It plays a crucial role in the early stage of the
Meriem Bahi, Mohamed Batouche
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mRAISE: an alternative algorithmic approach to ligand-based virtual screening

Journal of Computer-Aided Molecular Design, 2016
Ligand-based virtual screening is a well established method to find new lead molecules in todays drug discovery process. In order to be applicable in day to day practice, such methods have to face multiple challenges. The most important part is the reliability of the results, which can be shown and compared in retrospective studies. Furthermore, in the
Mathias M. von Behren, Stefan Bietz, Eva Nittinger, Matthias Rarey   +3 more
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Multiple-Ligand-Based Virtual Screening:  Methods and Applications of the MTree Approach

Journal of Medicinal Chemistry, 2005
We present a novel approach for ligand-based virtual screening by combining query molecules into a multiple feature tree model called MTree. All molecules are described by the established feature tree descriptor, which is derived from a topological molecular graph. A new pairwise alignment algorithm leads to a consistent topological molecular alignment
Hessler, G., Zimmermann, M., Matter, H., Evers, A., Naumann, T., Lengauer, T., Rarey, M.   +6 more
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