Pharmacophore Model
Per-residue energy decomposition pharmacophore model to enhance virtual screening in drug discovery: a study for identification of reverse transcriptase inhibitors as potential anti-HIV agents
... “target-bound pharmacophore modeling approach”. The generated pharmacophore library is based only on highly contributing amino acid residues, instead of arbitrary pharmacophores, which are most commonly ...
13
LIGAND BASED PHARMACOPHORE MODEL DEVELOPMENT FOR ANTI ANDROGEN RECEPTOR DRUGS FOR TREATING PROSTATE CANCER
... cancer. Pharmacophore modeling, Virtual screening, docking based analyses is used for development of new chemical ...establish pharmacophore model for the FDA approved anti-androgen receptor drugs of ...
10
Aromatase inhibitors and antiepileptic drugs: a computational systems biology analysis
... The fifth AI - liarozole, - although inhibitory in the nanomolar range [30,31], had been deemed too similar in chemical structure to vorozole [30-32], one of the 20 most potent AIs in the Training Set used to generate ...
9
A Combination of Pharmacophore Modeling, Molecular Docking and Virtual Screening Study Reveals 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)- 4H-Chromen-4-One as a Potential Anti-Cancer Agent of COT Kinase
... based pharmacophore model was developed as 3-D query and Drugbank, MDPI, ZINC, Maybridge Hit- Finder drug databases were subjected for the screening process against the target (COT kinase) in a very rapid ...
8
S. Muthu Kumar*, D. Selva Kumar, Shiv Prakash Pandey, Rajpati Yadav, Sanjay Kumar Gupta
... the pharmacophore is less, this is evident from Table and the correlation values along with the predictions above, make the pharmacophore suitable to predict molecular properties ...the pharmacophore ...
12
Using Pharmacophore and Docking Models to Gain Insight into Structural Binding and Virtual Screening: An Application Study with c-Src Kinase
... 42 Pharmacophore were computed and the best 10 hypotheses were ...of pharmacophore hypotheses are presented in table ...best pharmacophore hypothesis, which is characterized by the highest cost ...
7
Combining docking with pharmacophore filtering for improved virtual screening
... full-blown pharmacophore genera- tion and search program, it is possible to simply filter the output file of docked poses according to whether or not they fulfill certain receptor-ligand contacts or ...cated ...
15
Identification of potential P falciparum transketolase inhibitors: pharmacophore design, in silico screening and docking studies
... 1) pharmacophore hypothesis based 3-D database search and 2) protein structure based docking ...based pharmacophore model on the basis of binding property of fructose-6-phosphate with sub- strate ...
9
Pharmacophore-Based Virtual Screening from Indonesian Herbal Database to Finding New Inhibitor of HDAC4 and HDAC7
... docking, pharmacophore approaches, and molecular dynamics simula- ...identify pharmacophore of HDAC4 and HDAC7. Method: In this research, pharmacophore-based virtual screening was used to find new ...
5
PharmDock: a pharmacophore-based docking program
... hydrophobic pharmacophore element was then de- fined as the energy-weighted geometric center of all grid points of a particular ...donor pharmacophore, the pro- gram iterates through all protein acceptors, ...
14
The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies
... based pharmacophore model: HipHop and ...QSAR pharmacophore models using DS ...QSAR pharmacophore was created by using the activity values of compounds in the training set that includes at ...
13
Andrographolide Analogues: Pharmacophore Modeling and 3D QSAR analysis
... 3D pharmacophore and to quantify the structural features of Andrographolide derivatives essential in biological activity by generating atom based 3D QSAR ...the pharmacophore modeling and QSAR studies we ...
7
Toxicophore and Pharmacophore Dependent Toxicity: Perspective Review
... of pharmacophore models previously identified chalcones can be used as starting leads which is aimed to discover non- chalcones-based ...feature pharmacophore model method is used for development of ...
17
Antiinflammatory Activity of Triazine Thiazolidinone Derivatives: Molecular Docking and Pharmacophore Modeling
... The synthesis of different 3-(4,6-dichloro-1,3,5- triazin-2-yl)-2-phenyl thiazolidin-4-ones (4a-l) were successfully achieved by the reaction between aromatic aldehyde, 4,6-dichloro-1,3,5-triazin-2-amine and ethyl ...
8
Design, Synthesis and In-Silico Studies of Novel Chalcones as Anti-Prostate Cancer and Cathepsin B Inhibitors
... a pharmacophore model was constructed, a QSAR study was carried out where a model was successfully built from which the physicochemical parameters were correlated to the ...QSAR model was ...
11
PHARMACOPHORE MAPPING AND VIRTUAL SCREENING ON HUMAN ALPHA AMYLASE INHIBITORS
... For the QSAR models generation, inactive molecules in the dataset were then aligned, based on matching with at least three pharmacophore features. These dataset were randomly divided into training set of 19 ...
6
Investigation of Phosphodiesterase 5A (PDE5A) Inhibitors by Pharmacophore Modeling, Virtual Screening and Molecular Docking Approach
... The pharmacophore model is a very promising tool for new lead compounds discovery and ...in pharmacophore modelling are ligand based and structured ...Ligand-based pharmacophore modelling ...
6
PHARMACOPHORE DESIGNING, IN-SILICO METABOLISM AND TOXICITY STUDIES OF CHALCONE SEMICARBAZOES
... used pharmacophore hybridization technique of drug design and designed a pharmacophore model ‘chalconesemicarbazone’ which is having hydrogen acceptor site, hydrogen donor site, lipophilic site etc ...
9
Sequence analysis, Homology Modeling, Docking and Pharmacophore Studies of Phosphocholine Cytidylyltransferase in Plasmodium Falciparum
... structural model for PfCCT is predicted and ...The pharmacophore results also indicate that the compound Quinidine is well matched with the obtained pharmacophore model features with good ...
9
DESIGNING POTENT ANTITRYPANOSOMAL AGENTS USING 3D QSAR, PHARMACOPHORE MODELLING, VIRTUAL SCREENING AND MOLECULAR DOCKING STUDIES
... the pharmacophore hypothesis. 5 Pharmacophore modelling is one of the proven approaches to quantitatively investigate common chemical features among a considerable number of structures and a qualified ...
15