14 results on '"Johann Gasteiger"'
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2. ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability.
3. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
4. Second-generation de novo design: a view from a medicinal chemist perspective.
5. Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios.
6. Structure and reaction based evaluation of synthetic accessibility.
7. Modeling chemical reactions for drug design.
8. A novel workflow for the inverse QSPR problem using multiobjective optimization.
9. Virtual Computational Chemistry Laboratory - Design and Description.
10. Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods.
11. The de novo design of median molecules within a property range of interest.
12. Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities.
13. De novo design and synthetic accessibility.
14. The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids.
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