Cargando…

AutoGPA: An Automated 3D-QSAR Method Based on Pharmacophore Alignment and Grid Potential Analysis

3D-QSAR approach has been widely applied and proven to be useful in the case where no reliable crystal structure of the complex between a biologically active molecule and the receptor is available. At the same time, however, it also has highlighted the sensitivity of this approach. The main requirem...

Descripción completa

Detalles Bibliográficos
Autores principales:	Asakawa, Naoyuki, Kobayashi, Seiichi, Goto, Junichi, Hirayama, Noriaki
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Hindawi Publishing Corporation 2012
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4207448/ https://www.ncbi.nlm.nih.gov/pubmed/25405031 http://dx.doi.org/10.1155/2012/498931

Ejemplares similares

Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
por: Horvath, D
Publicado: (2008)

Substructural QSAR approaches and topological pharmacophores.
por: Franke, R, et al.
Publicado: (1985)

A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors
por: Günther, Robert, et al.
Publicado: (2013)

Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer’s Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches
por: Ojo, Oluwafemi Adeleke, et al.
Publicado: (2021)

Combined Pharmacophore Modeling, Docking, and 3D-QSAR Studies of PLK1 Inhibitors
por: Lu, Shuai, et al.
Publicado: (2011)

Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors
por: Zhou, Nannan, et al.
Publicado: (2015)

Automating QSAR expertise
por: Leahy, DE, et al.
Publicado: (2008)

Identification of Novel HBV/HDV Entry Inhibitors by Pharmacophore- and QSAR-Guided Virtual Screening
por: Kirstgen, Michael, et al.
Publicado: (2021)

Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors
por: Poola, Anushka A., et al.
Publicado: (2023)

Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors
por: John, Shalini, et al.
Publicado: (2011)

3D QSAR Studies, Pharmacophore Modeling and Virtual Screening on a Series of Steroidal Aromatase Inhibitors
por: Xie, Huiding, et al.
Publicado: (2014)

QSAR workbench: automating QSAR modeling to drive compound design
por: Cox, Richard, et al.
Publicado: (2013)

Alignment-independent technique for 3D QSAR analysis
por: Wilkes, Jon G., et al.
Publicado: (2016)

Combined Structure-Based Pharmacophore and 3D-QSAR Studies on Phenylalanine Series Compounds as TPH1 Inhibitors
por: Ouyang, Liang, et al.
Publicado: (2012)

A Combined Pharmacophore Modeling, 3D QSAR and Virtual Screening Studies on Imidazopyridines as B-Raf Inhibitors
por: Xie, Huiding, et al.
Publicado: (2015)

Pharmacophore Modeling and 3D-QSAR Study of Indole and Isatin Derivatives as Antiamyloidogenic Agents Targeting Alzheimer’s Disease †
por: Purgatorio, Rosa, et al.
Publicado: (2020)

Pharmacophore Identification and QSAR Studies on Substituted Benzoxazinone as Antiplatelet Agents: kNN-MFA Approach
por: Choudhari, Prafulla B., et al.
Publicado: (2012)

QSAR and Pharmacophore Modeling of Nitrogen Heterocycles as Potent Human N-Myristoyltransferase (Hs-NMT) Inhibitors
por: Zaki, Magdi E. A., et al.
Publicado: (2021)

Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis
por: Bukhari, Syed Nasir Abbas, et al.
Publicado: (2022)

DeCAF—Discrimination, Comparison, Alignment Tool for 2D PHarmacophores
por: Stepniewska-Dziubinska, Marta M., et al.
Publicado: (2017)

Pharmacophore and Molecular Docking Guided 3D-QSAR Study of Bacterial Enoyl-ACP Reductase (FabI) Inhibitors
por: Lu, Xiaoyun, et al.
Publicado: (2012)

Pharmacophore Modelling and 3D-QSAR Studies on N(3)-Phenylpyrazinones as Corticotropin-Releasing Factor 1 Receptor Antagonists
por: Kaur, Paramjit, et al.
Publicado: (2012)

Prediction of Novel Anoctamin1 (ANO1) Inhibitors Using 3D-QSAR Pharmacophore Modeling and Molecular Docking
por: Lee, Yoon Hyeok, et al.
Publicado: (2018)

Combined Pharmacophore Modeling, 3D-QSAR, Homology Modeling and Docking Studies on CYP11B1 Inhibitors
por: Yu, Rui, et al.
Publicado: (2015)

In-silico combinatorial design and pharmacophore modeling of potent antimalarial 4-anilinoquinolines utilizing QSAR and computed descriptors
por: Parihar, Neha, et al.
Publicado: (2015)

Mechanistic and Predictive QSAR Analysis of Diverse Molecules to Capture Salient and Hidden Pharmacophores for Anti-Thrombotic Activity
por: Zaki, Magdi E. A., et al.
Publicado: (2021)

An automated framework for QSAR model building
por: Kausar, Samina, et al.
Publicado: (2018)

Design of dual ligands using excessive pharmacophore query alignment
por: Moser, Daniel, et al.
Publicado: (2012)

3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors
por: Arooj, Mahreen, et al.
Publicado: (2011)

Predictive Modeling of Antioxidant Coumarin Derivatives Using Multiple Approaches: Descriptor-Based QSAR, 3D-Pharmacophore Mapping, and HQSAR
por: Mitra, Indrani, et al.
Publicado: (2013)

In silico screening for identification of novel β-1,3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies
por: Meetei, Potshangbam Angamba, et al.
Publicado: (2016)

Molecular Docking, Pharmacophore, and 3D-QSAR Approach: Can Adenine Derivatives Exhibit Significant Inhibitor Towards Ebola Virus?
por: Rai, Amit, et al.
Publicado: (2017)

Multiple 3D-QSAR modeling, e-pharmacophore, molecular docking, and in vitro study to explore novel AChE inhibitors
por: Jana, Srabanti, et al.
Publicado: (2018)

3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the Identification of Spleen Tyrosine Kinase Inhibitors
por: Kumar, Vikas, et al.
Publicado: (2022)

Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
por: Kumar, Sunil, et al.
Publicado: (2023)

Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring
por: Wolber, Gerhard
Publicado: (2008)

Application of 3D-QSAR, Pharmacophore, and Molecular Docking in the Molecular Design of Diarylpyrimidine Derivatives as HIV-1 Nonnucleoside Reverse Transcriptase Inhibitors
por: Liu, Genyan, et al.
Publicado: (2018)

Prediction of MMP-9 inhibitory activity of N-hydroxy-α-phenylsulfonylacetamide derivatives by pharmacophore based modeling and 3-D QSAR studies
por: Rathee, Dharmender, et al.
Publicado: (2018)

3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity
por: Mirzaei, Salimeh, et al.
Publicado: (2021)

Correction: Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
por: Kumar, Sunil, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_nmkdqps8d1lvm3e1s4rbhe7i1v