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Literature DB >> 25061983

Systems biology brings new dimensions for structure-based drug design.

Jianfeng Pei¹, Ning Yin, Xiaomin Ma, Luhua Lai.

Abstract

In this Perspective, we focus on new, systems-centric views of structure-based drug design (SBDD) that we believe will impact future drug discovery research and development. We will first discuss new ways to identify drug targets based on systems intervention analysis, and then we will introduce emerging SBDD methods driven by advancements in systems biology.

Entities: Chemical

Mesh：

Year: 2014 PMID： 25061983 DOI： 10.1021/ja504810z

Source DB: PubMed Journal: J Am Chem Soc ISSN： 0002-7863 Impact factor: 15.419

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Cited

12 in total

1. Rational Design of Selective Allosteric Inhibitors of PHGDH and Serine Synthesis with Anti-tumor Activity.

Authors: Qian Wang; Maria V Liberti; Pei Liu; Xiaobing Deng; Ying Liu; Jason W Locasale; Luhua Lai
Journal: Cell Chem Biol Date: 2016-12-29 Impact factor: 8.116

2. Computational Strategy for Bound State Structure Prediction in Structure-Based Virtual Screening: A Case Study of Protein Tyrosine Phosphatase Receptor Type O Inhibitors.

Authors: Xuben Hou; David Rooklin; Duxiao Yang; Xiao Liang; Kangshuai Li; Jianing Lu; Cheng Wang; Peng Xiao; Yingkai Zhang; Jin-Peng Sun; Hao Fang
Journal: J Chem Inf Model Date: 2018-10-19 Impact factor: 4.956

3. Molecular Determinants Underlying Binding Specificities of the ABL Kinase Inhibitors: Combining Alanine Scanning of Binding Hot Spots with Network Analysis of Residue Interactions and Coevolution.

Authors: Amanda Tse; Gennady M Verkhivker
Journal: PLoS One Date: 2015-06-15 Impact factor: 3.240

4. Nonlinear backbone torsional pair correlations in proteins.

Authors: Shiyang Long; Pu Tian
Journal: Sci Rep Date: 2016-10-06 Impact factor: 4.379

5. Herb-target interaction network analysis helps to disclose molecular mechanism of traditional Chinese medicine.

Authors: Hao Liang; Hao Ruan; Qi Ouyang; Luhua Lai
Journal: Sci Rep Date: 2016-11-11 Impact factor: 4.379

6. Exploring Molecular Mechanisms of Paradoxical Activation in the BRAF Kinase Dimers: Atomistic Simulations of Conformational Dynamics and Modeling of Allosteric Communication Networks and Signaling Pathways.

Authors: Amanda Tse; Gennady M Verkhivker
Journal: PLoS One Date: 2016-11-18 Impact factor: 3.240

Systems biology brings new dimensions for structure-based drug design.

1. Rational Design of Selective Allosteric Inhibitors of PHGDH and Serine Synthesis with Anti-tumor Activity.

2. Computational Strategy for Bound State Structure Prediction in Structure-Based Virtual Screening: A Case Study of Protein Tyrosine Phosphatase Receptor Type O Inhibitors.

3. Molecular Determinants Underlying Binding Specificities of the ABL Kinase Inhibitors: Combining Alanine Scanning of Binding Hot Spots with Network Analysis of Residue Interactions and Coevolution.

4. Nonlinear backbone torsional pair correlations in proteins.

5. Herb-target interaction network analysis helps to disclose molecular mechanism of traditional Chinese medicine.

6. Exploring Molecular Mechanisms of Paradoxical Activation in the BRAF Kinase Dimers: Atomistic Simulations of Conformational Dynamics and Modeling of Allosteric Communication Networks and Signaling Pathways.

7. AlloDriver: a method for the identification and analysis of cancer driver targets.

8. Structure-based Inhibitor Design for the Intrinsically Disordered Protein c-Myc.

9. AlloPred: prediction of allosteric pockets on proteins using normal mode perturbation analysis.

10. Activation of Glutathione Peroxidase 4 as a Novel Anti-inflammatory Strategy.