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ligand-based

Evaluation of machine-learning methods for ligand-based virtual screening

Evaluation of machine-learning methods for ligand-based virtual screening

... when ligand-based virtual screening can be of value; here, we have summarised some of our current studies of the use of machine learning for this ...approach based on group fusion provides an ...

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Fusing similarity rankings in ligand-based virtual screening.

Fusing similarity rankings in ligand-based virtual screening.

... for ligand- based screening: fusion-based screening is often comparable with, or even superior to, the best of the screening methods that are being combined, especially when group fusion is used; and ...

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Ligand based Pharmacophore Modeling of some Angiotensin II Receptor Antagonist

Ligand based Pharmacophore Modeling of some Angiotensin II Receptor Antagonist

... the ligand set table shows the list of molecules which serve as input for ...preparing ligand sets. ii. Ligand based pharmacophore creation ...to ligand set table. Now ligand ...

6

A method to enhance the hit ratio by a combination of structure-based drug screening and ligand-based screening

A method to enhance the hit ratio by a combination of structure-based drug screening and ligand-based screening

... methods based on the protein- compound affi nity matrix (Fukunishi et al 2005a, 2005b, 2006a, 2006b, 2006c, 2006d, ...a ligand-based screening method called the dock- ing score index (DSI) method ...

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Evaluation of a Bayesian inference network for ligand-based virtual screening

Evaluation of a Bayesian inference network for ligand-based virtual screening

... The simplest, and probably the most widely used, tech- nique for virtual screening is similarity searching. Here, the database structures are ranked in decreasing order of similarity with the active, user-defined ...

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Ligand-based virtual screening using binary kernel discrimination

Ligand-based virtual screening using binary kernel discrimination

... for ligand-based virtual screening when heterogeneous sets of both active and inactive molecules are available for use as training ...similarity- based virtual screening techniques that can be used ...

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Rational ligand based drug design and structure activity relationship studies in the ligand binding domain of the glucocorticoid receptor ?

Rational ligand based drug design and structure activity relationship studies in the ligand binding domain of the glucocorticoid receptor ?

... of ligand-based computational approaches in glucocorticoid receptor (GR) drug design efforts towards the determination of novel GR ...of ligand- based (similarity searches, pharmacophore ...

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New similarity measures for ligand-based virtual screening

New similarity measures for ligand-based virtual screening

... called virtual screening, which encompasses a variety of computational techniques that are used to test a large number of compounds by computer instead of experience(Bajorath, 2013; Muegge and Mukherjee, 2015; Stumpfe ...

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Consensus queries in ligand-based virtual screening experiments

Consensus queries in ligand-based virtual screening experiments

... Similarity searches help expand the collection of known actives in the early stages of a drug discovery project. Interestingly, similarity searches do not require a diverse collection of active and inactive molecules ...

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Ligand-based virtual screening interface between PyMOL and LiSiCA

Ligand-based virtual screening interface between PyMOL and LiSiCA

... is based on the similarity principle and is used to reduce the chemical space of large databases to a manageable size where chosen ligands can be experimentally ...tested. Ligand-based virtual ...

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Ligand Based Virtual Screening to Identify Potential Anti Cancer Ligands Similar to Withaferin A Targeting Indoleamine 2,3-Dioxygenase

Ligand Based Virtual Screening to Identify Potential Anti Cancer Ligands Similar to Withaferin A Targeting Indoleamine 2,3-Dioxygenase

... a Ligand based virtual screening with a threshold of >50% similarity was performed, based on the structure of Withaferin A using ZINC database, to perform a structure based virtual ...

7

Ligand based Virtual screening on natural compounds for
discovering active ligands

Ligand based Virtual screening on natural compounds for discovering active ligands

... In Ligand Based Virtual Screening process, the most effective biologically active lead molecule is detected using structural or topological similarity or pharmacophoric similarity ...laboratory, ...

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Enhancing the effectiveness of ligand-based virtual screening using data fusion

Enhancing the effectiveness of ligand-based virtual screening using data fusion

... retrieved. Ligand-based approaches have more generally used either quantitative or ordinal data, with considerable discussion as to whether the former should be converted to the latter prior to the ...

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Open-source platform to benchmark fingerprints for ligand-based virtual screening

Open-source platform to benchmark fingerprints for ligand-based virtual screening

... The concept of molecular similarity is often used in the context of ligand-based virtual screening (VS) to use known actives to find new molecules to test [1]. Molecular similarity is also used for ...

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Ligand-based virtual screening using a genetic algorithm with data fusion

Ligand-based virtual screening using a genetic algorithm with data fusion

... is based on the use of a genetic algorithm (GA), with the resulting sets of weights proving to be more effective for ligand-based virtual screening than existing ...

17

Fragment reweighting in ligand-based virtual screening

Fragment reweighting in ligand-based virtual screening

... Similarity methods are the most common, as well as the simplest and most widely used tools for ligand-based virtual screening tools for ligand-based virtual screening of chemical databases. ...

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Condorcet and borda count fusion method for ligand-based virtual screening

Condorcet and borda count fusion method for ligand-based virtual screening

... was based on the Tanimoto (TAN) coefficient, which has been used in ligand-based virtual screening for many years and is now considered a reference ...was based on the Condorcet model proposed ...

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Ligand-based targeted therapy: a novel strategy for hepatocellular carcinoma

Ligand-based targeted therapy: a novel strategy for hepatocellular carcinoma

... targeted therapy of HCC. The pH-sensitive polymeric vehicle turns PTX release “off” at neutral environment but “on” inside acidic lysosomes, and the QD encapsulation tracks pH-tunable drug release behavior and monitors ...

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COMPUTER AIDED DRUG DESIGN: AN OVERVIEW

COMPUTER AIDED DRUG DESIGN: AN OVERVIEW

... Discovery and development of a new drug is generally known as a very complex process which takes a lot of time and resources. So now a day’s computer aided drug design approaches are used very widely to increase the ...

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A structural and spectroscopic study of the first uranyl selenocyanate, [Et4N]3[UO2(NCSe)5]

A structural and spectroscopic study of the first uranyl selenocyanate, [Et4N]3[UO2(NCSe)5]

... ( 1 H, 13 C{ 1 H} and 77 Se{ 1 H}) NMR spectroscopy. The photophysical properties have also been recorded and trends in a series of uranyl pseudohalides discussed. Spectroscopic evidence shows that the U–NCSe bonding is ...

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