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Literature DB >> 21984024

Neighborhood-preserving visualization of adaptive structure-activity landscapes: application to drug discovery.

Michael Reutlinger¹, Wolfgang Guba, Rainer E Martin, Alexander I Alanine, Torsten Hoffmann, Alexander Klenner, Jan A Hiss, Petra Schneider, Gisbert Schneider.

Abstract

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Year: 2011 PMID： 21984024 DOI： 10.1002/anie.201105156

Source DB: PubMed Journal: Angew Chem Int Ed Engl ISSN： 1433-7851 Impact factor: 15.336

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11 in total

Review 1. Designing antimicrobial peptides: form follows function.

Authors: Christopher D Fjell; Jan A Hiss; Robert E W Hancock; Gisbert Schneider
Journal: Nat Rev Drug Discov Date: 2011-12-16 Impact factor: 84.694

2. Designing the molecular future.

Authors: Gisbert Schneider
Journal: J Comput Aided Mol Des Date: 2011-11-30 Impact factor: 3.686

3. Visualization of multi-property landscapes for compound selection and optimization.

Authors: Antonio de la Vega de León; Shilva Kayastha; Dilyana Dimova; Thomas Schultz; Jürgen Bajorath
Journal: J Comput Aided Mol Des Date: 2015-08-02 Impact factor: 3.686

4. From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.

Authors: Shilva Kayastha; Ryo Kunimoto; Dragos Horvath; Alexandre Varnek; Jürgen Bajorath
Journal: J Comput Aided Mol Des Date: 2017-10-06 Impact factor: 3.686

Review 5. Automating drug discovery.

Authors: Gisbert Schneider
Journal: Nat Rev Drug Discov Date: 2017-12-15 Impact factor: 84.694

6. Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules.

Authors: Michael Reutlinger; Christian P Koch; Daniel Reker; Nickolay Todoroff; Petra Schneider; Tiago Rodrigues; Gisbert Schneider
Journal: Mol Inform Date: 2013-02-07 Impact factor: 3.353

Neighborhood-preserving visualization of adaptive structure-activity landscapes: application to drug discovery.

Review 1. Designing antimicrobial peptides: form follows function.

2. Designing the molecular future.

3. Visualization of multi-property landscapes for compound selection and optimization.

4. From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.

Review 5. Automating drug discovery.

6. Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules.

7. Machine learning estimates of natural product conformational energies.

8. Supervised extensions of chemography approaches: case studies of chemical liabilities assessment.

9. Web-based 3D-visualization of the DrugBank chemical space.

10. BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry.