(Q38137563)

29 August 2017

2 references

8 April 2021

22 August 2022

Computational methods for drug design and discovery: focus on China (English)

1 reference

24035675

29 August 2017

main subject

computational biology

1 reference

8 April 2021

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24035675%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

author name string

Xian Liu

2

1 reference

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13 June 2020

Yuan Xu

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24035675%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

Honglin Li

4

1 reference

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13 June 2020

Cheng Luo

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24035675%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

Hualiang Jiang

6

1 reference

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13 June 2020

publication date

11 September 2013

1 reference

24035675

Trends in Pharmacological Sciences

29 August 2017

1 October 2013

2 references

8 April 2021

22 August 2022

3 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24035675%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

8 April 2021

22 August 2022

34

1 reference

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13 June 2020

issue

10

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24035675%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

page(s)

549-559

1 reference

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Predicting new molecular targets for known drugs

13 June 2020

cites work

1 reference

12 December 2020

Drug discovery. Repurposing with a difference.

1 reference

12 December 2020

PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

1 reference

12 December 2020

Toward in silico structure-based ADMET prediction in drug discovery.

1 reference

12 December 2020

A very short history of structure-based design: how did we get here and where do we need to go?

1 reference

12 December 2020

ADMET in silico modelling: towards prediction paradise?

1 reference

12 December 2020

[6]-Gingerol suppresses colon cancer growth by targeting leukotriene A4 hydrolase

1 reference

12 December 2020

GAsDock: a new approach for rapid flexible docking based on an improved multi-population genetic algorithm

1 reference

12 December 2020

Combinatorial microRNA target predictions

1 reference

12 December 2020

Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.

1 reference

12 December 2020

Discovery of novel purine derivatives with potent and selective inhibitory activity against c-Src tyrosine kinase

1 reference

12 December 2020

Acenaphtho[1,2-b]pyrrole-based selective fibroblast growth factor receptors 1 (FGFR1) inhibitors: design, synthesis, and biological activity

1 reference

12 December 2020

Free energy landscape for the binding process of Huperzine A to acetylcholinesterase

1 reference

12 December 2020

STITCH 3: zooming in on protein-chemical interactions

1 reference

12 December 2020

Relating protein pharmacology by ligand chemistry

1 reference

12 December 2020

Comparison of Shape-Matching and Docking as Virtual Screening Tools

1 reference

12 December 2020

Mechanism of microRNA-target interaction: molecular dynamics simulations and thermodynamics analysis

1 reference

12 December 2020

Drug metabolism and variability among patients in drug response

1 reference

12 December 2020

Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation

1 reference

12 December 2020

LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters

1 reference

12 December 2020

New uses for old drugs

1 reference

12 December 2020

The value of drug repositioning in the current pharmaceutical market

1 reference

12 December 2020

iScreen: world's first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan

1 reference

12 December 2020

Predicting ADME properties in silico: methods and models

1 reference

12 December 2020

Site of metabolism prediction for six biotransformations mediated by cytochromes P450.

1 reference

12 December 2020

Adverse drug events: database construction and in silico prediction.

1 reference

12 December 2020

Strategy for discovering chemical inhibitors of human cyclophilin a: focused library design, virtual screening, chemical synthesis and bioassay

1 reference

12 December 2020

SOMEViz: a web service for site of metabolism estimating and visualizing

1 reference

12 December 2020

QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug development

1 reference

12 December 2020

Fully automated molecular mechanics based induced fit protein-ligand docking method.

1 reference

12 December 2020

Novel procedure for modeling ligand/receptor induced fit effects.

1 reference

12 December 2020

Network pharmacology: the next paradigm in drug discovery

1 reference

12 December 2020

A virtual screening method for prediction of the HERG potassium channel liability of compound libraries

1 reference

12 December 2020

Virtual screening of chemical libraries

1 reference

12 December 2020

A computational approach for identifying microRNA-target interactions using high-throughput CLIP and PAR-CLIP sequencing

1 reference

12 December 2020

Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination

1 reference

12 December 2020

Clarifying off-target effects for torcetrapib using network pharmacology and reverse docking approach

1 reference

12 December 2020

In silico toxicology for the pharmaceutical sciences

1 reference

12 December 2020

microRNAs associated with the different human Argonaute proteins

1 reference

12 December 2020

Recovering the true targets of specific ligands by virtual screening of the protein data bank

1 reference

12 December 2020

Comparative analysis of pharmacophore screening tools

1 reference

12 December 2020

An improved adaptive genetic algorithm for protein-ligand docking

1 reference

12 December 2020

Discovery and SAR of thiazolidine-2,4-dione analogues as insulin-like growth factor-1 receptor (IGF-1R) inhibitors via hierarchical virtual screening

1 reference

12 December 2020

How many drug targets are there?

1 reference

12 December 2020

Drug repositioning for orphan diseases

1 reference

12 December 2020

ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage

1 reference

12 December 2020

TCM Database@Taiwan: the world's largest traditional Chinese medicine database for drug screening in silico

1 reference

12 December 2020

Prediction of drug-target interactions and drug repositioning via network-based inference

1 reference

12 December 2020

Prediction of chemical-protein interactions network with weighted network-based inference method

1 reference

12 December 2020

Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery.

1 reference

12 December 2020

SuperTarget and Matador: resources for exploring drug-target relationships

1 reference

12 December 2020

Three-dimensional pharmacophore methods in drug discovery

1 reference

12 December 2020

MicroRNA-34a is a tumor suppressor in choriocarcinoma via regulation of Delta-like1.

1 reference

12 December 2020

Prediction of mammalian microRNA targets

1 reference

12 December 2020

Inhibitor discovery of full-length New Delhi metallo-β-lactamase-1 (NDM-1).

1 reference

12 December 2020

Pocket v.2: further developments on receptor-based pharmacophore modeling.

1 reference

12 December 2020

1 reference

12 December 2020

Automatic tailoring and transplanting: a practical method that makes virtual screening more useful

1 reference

12 December 2020

RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules.

1 reference

12 December 2020

DrugBank: a knowledgebase for drugs, drug actions and drug targets

1 reference

12 December 2020

An automated docking protocol for hERG channel blockers.

1 reference

12 December 2020

Docking and scoring in virtual screening for drug discovery: methods and applications

1 reference

12 December 2020

SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening

1 reference

12 December 2020

hERG potassium channels and cardiac arrhythmia

1 reference

12 December 2020

ADMET evaluation in drug discovery. 11. PharmacoKinetics Knowledge Base (PKKB): a comprehensive database of pharmacokinetic and toxic properties for drugs

1 reference

12 December 2020

TarFisDock: a web server for identifying drug targets with docking approach

1 reference

12 December 2020

LigBuilder 2: a practical de novo drug design approach

1 reference

12 December 2020

Knowledge-based scoring functions in drug design: 2. Can the knowledge base be enriched?

1 reference

12 December 2020

admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties

1 reference

12 December 2020

MicroRNAs: genomics, biogenesis, mechanism, and function

1 reference

12 December 2020

A geometric approach to macromolecule-ligand interactions

1 reference

12 December 2020

Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score

1 reference

12 December 2020

STITCH: interaction networks of chemicals and proteins

1 reference

12 December 2020

Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule

1 reference

12 December 2020

A critical assessment of docking programs and scoring functions

1 reference

12 December 2020

PDTD: a web-accessible protein database for drug target identification

1 reference

12 December 2020

An effective docking strategy for virtual screening based on multi-objective optimization algorithm

1 reference

12 December 2020

SHAFTS: a hybrid approach for 3D molecular similarity calculation. 2. Prospective case study in the discovery of diverse p90 ribosomal S6 protein kinase 2 inhibitors to suppress cell migration.

1 reference

12 December 2020

Cinanserin is an inhibitor of the 3C-like proteinase of severe acute respiratory syndrome coronavirus and strongly reduces virus replication in vitro

1 reference

12 December 2020

DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

1 reference

12 December 2020

Screening for human ADME/Tox drug properties in drug discovery

1 reference

12 December 2020

Exploiting drug-disease relationships for computational drug repositioning

1 reference

12 December 2020

Prediction of polypharmacological profiles of drugs by the integration of chemical, side effect, and therapeutic space

1 reference

12 December 2020

Discovering potent small molecule inhibitors of cyclophilin A using de novo drug design approach

1 reference

12 December 2020

A computational approach to finding novel targets for existing drugs

1 reference

12 December 2020

10.1016/J.TIPS.2013.08.004

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24035675%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24035675%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

24035675

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24035675%20AND%20SRC:MED&resulttype=core&format=json