From structure to recognition principles: mining in crystal data as a prerequisite for drug design

Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.

Journal of molecular biology·2012

Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S₁'-pocket of thermolysin.

Biochimica et biophysica acta·2010

Cooperative effects in hydrogen-bonding of protein secondary structure elements: a systematic analysis of crystal data using Secbase.

Proteins·2005

Strategies for the design of inhibitors of aldose reductase, an enzyme showing pronounced induced-fit adaptations.

Cellular and molecular life sciences : CMLS·2004

Use of Relibase for retrieving complex three-dimensional interaction patterns including crystallographic packing effects.

Biopolymers·2002

Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.

Journal of molecular biology·2001

Can cell systems biology rescue drug discovery?

Ernst Schering Research Foundation workshop·2007

Applying a causal framework to system modeling.

Ernst Schering Research Foundation workshop·2007

A plea for more theory in molecular biology.

Ernst Schering Research Foundation workshop·2007

Network genomics.

Ernst Schering Research Foundation workshop·2007

The theory of biological robustness and its implication in cancer.

Ernst Schering Research Foundation workshop·2007

Systems biology: new paradigms for cell biology and drug design.

Ernst Schering Research Foundation workshop·2007

Corticosteroids in ARDS: old controversies, new insights, and future directions.

Intensive care medicine·2026

Harnessing the quinoline core for targeted cancer therapy.

Future medicinal chemistry·2026

Quantitative Analysis and Network Pharmacology-Based Profiling of Isolated Metabolites from Swertia purpurascens (D.Don) C.B. Clarke.

Journal of separation science·2026

Discovery of VEGFR-2 Inhibitors From Leonurus japonicus via Integrated Genetic Authentication, Molecular Networking, and In Silico Analysis.

Archiv der Pharmazie·2026

Design, Synthesis, and Biological Evaluation of Biphenylsulfonyl Indole-Based Thiosemicarbazones as Potential AChE and CA I-II Inhibitors.

Archiv der Pharmazie·2026

Expansion and functional diversification of terpene synthases shape volatile terpenoid landscape in Cannabis sativa.

Acta pharmaceutica Sinica. B·2026

Related Experiment Videos

From structure to recognition principles: mining in crystal data as a prerequisite for drug design

Related Concept Videos

Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.

Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S₁'-pocket of thermolysin.

Cooperative effects in hydrogen-bonding of protein secondary structure elements: a systematic analysis of crystal data using Secbase.

Strategies for the design of inhibitors of aldose reductase, an enzyme showing pronounced induced-fit adaptations.

Use of Relibase for retrieving complex three-dimensional interaction patterns including crystallographic packing effects.

Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.

Can cell systems biology rescue drug discovery?

Applying a causal framework to system modeling.

A plea for more theory in molecular biology.

Network genomics.

The theory of biological robustness and its implication in cancer.

Systems biology: new paradigms for cell biology and drug design.

Corticosteroids in ARDS: old controversies, new insights, and future directions.

Harnessing the quinoline core for targeted cancer therapy.

Quantitative Analysis and Network Pharmacology-Based Profiling of Isolated Metabolites from Swertia purpurascens (D.Don) C.B. Clarke.

Discovery of VEGFR-2 Inhibitors From Leonurus japonicus via Integrated Genetic Authentication, Molecular Networking, and In Silico Analysis.

Design, Synthesis, and Biological Evaluation of Biphenylsulfonyl Indole-Based Thiosemicarbazones as Potential AChE and CA I-II Inhibitors.

Expansion and functional diversification of terpene synthases shape volatile terpenoid landscape in Cannabis sativa.

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From structure to recognition principles: mining in crystal data as a prerequisite for drug design

Related Concept Videos

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