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Pharmacophore model
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Part 1 of ebook "Practical chemoinformatics" provides readers with contents including: open-source tools, techniques, and data in chemoinformatics; chemoinformatics approach for the design and screening of focused virtual libraries; machine learning methods in chemoinformatics for drug discovery; docking and pharmacophore modelling for virtual screening;...
285p
tudohanhtau1006
29-03-2024
5
1
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Continued part 1, part 2 of ebook "Practical chemoinformatics" provides readers with contents including: active site-directed pose prediction programs for efficient filtering of molecules; representation, fingerprinting, and modelling of chemical reactions; predictive methods for organic spectral data simulation; chemical text mining for lead discovery; ntegration of automated workflow in chemoinformatics for drug discovery;...
261p
tudohanhtau1006
29-03-2024
6
1
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In this study, we performed the pharmacophore modeling and 4D-QSAR research of alkynylphenoxyacetic acid analogues as CRTh2 receptor opponent agents by utilizing the electron conformational genetic algorithm method. Quantum chemical calculations and conformational analyses of the compounds were carried out at HF/6-31G* level. Then electron conformational matrices of congruity were prepared for each conformer of each compound, which are represented by electronic and structural properties.
21p
tudichquannguyet
29-11-2021
11
1
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In the proposed model, the gray interconnect degree method was employed to process the acute toxicity values of phthalate acid esters (PAEs) to green algae, daphnia, mysid, and fish (predicted by EPI Suite software) and to obtain the comprehensive characterization value of the multireceptor toxicity effect (MTE) of PAEs. The 3D-QSAR pharmacophore model indicated that hydrophobic groups significantly affected the MTE of PAEs.
16p
tudichquannguyet
29-11-2021
12
1
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Viruses of the flaviviridae family are responsible for some of the major infectious viral diseases around the world and there is an urgent need for drug development for these diseases. Most of the virtual screening methods in flaviviral drug discovery suffer from a low hit rate, strain-specific efficacy differences, and susceptibility to resistance.
13p
viconnecticut2711
29-10-2020
12
1
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Design and synthesis of pyrazole-dimedone derivatives were described by one-pot multicomponent reaction as new antimicrobial agents. These new molecular framework were synthesized in high yields with a broad substrate scope under benign conditions mediated by diethylamine (NHEt2).
13p
vijiraiya2711
27-05-2020
9
0
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Malaria is one of the killer diseases posing serious threat across the globe. Managing malaria has become a big challenge due to the drug resistance. Now considering the global trend, there is an immense need to discover novel antimalarial drug. There is variety of routes available, in that especially, computer aided molecular drug discovery is one of the successful emerging platform to develop drug molecules.
12p
cothumenhmong4
25-03-2020
8
1
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Limited progress has been made in the quest to identify both selective and non-toxic T-type calcium channel blocking compounds. The present research work was directed toward slaking the same by identifying the selective three dimensional (3D) pharmacophore map for T-type calcium channel blockers (CCBs). Using HipHop module in the CATALYST 4.10 software, both selective and non-selective HipHop pharmacophore maps for T-type CCBs were developed to identify its important common pharmacophoric features.
14p
kequaidan1
16-11-2019
14
0
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Tuyển tập các báo cáo nghiên cứu về y học được đăng trên tạp chí y học quốc tế cung cấp cho các bạn kiến thức về ngành y đề tài: The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies
13p
toshiba23
18-11-2011
76
2
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