40 results on '"Ter Laak, Antonius"'
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2. Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners.
3. Discovery and Characterization of BAY-184: A New Potent and Selective Acylsulfonamide-Benzofuran In Vivo-Active KAT6AB Inhibitor
4. Machine Learning Applied to the Modeling of Pharmacological and ADMET Endpoints
5. Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades
6. Efficiency of different measures for defining the applicability domain of classification models
7. Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A
8. Best of both worlds: An expansion of the state of the art pKamodel with data from three industrial partners
9. Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules
10. Discovery and optimization of pyridyl-cycloalkyl-carboxylic acids as inhibitors of microsomal prostaglandin E synthase-1 for the treatment of endometriosis
11. Characterization of the Menin-MLL Interaction as Therapeutic Cancer Target
12. Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks
13. Modeling and molecular dynamics of glutamine transaminase K/cysteine conjugate β-lyase
14. Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile
15. Identification of a Benzimidazolecarboxylic Acid Derivative (BAY 1316957) as a Potent and Selective Human Prostaglandin E2 Receptor Subtype 4 (hEP4-R) Antagonist for the Treatment of Endometriosis
16. Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines
17. Efficiency of different measures for defining the applicability domain of classification models
18. Isoform-Selective ATAD2 Chemical Probe with Novel Chemical Structure and Unusual Mode of Action
19. Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors
20. Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains
21. Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2
22. Abstract 2829: Discovery and in vitro and in vivo characterization of aminopyrazoline-based SMYD2 inhibitors
23. Molecular-Modeling Approaches to Predict Metabolism and Toxicity
24. Molecular-Modeling Approaches to Predict Metabolism and Toxicity
25. Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines
26. Chemogenomic Analysis of G-Protein Coupled Receptors and Their Ligands Deciphers Locks and Keys Governing Diverse Aspects of Signalling
27. Benchmark Data Set for in Silico Prediction of Ames Mutagenicity
28. Binding site detection via mutual information
29. A Probabilistic Approach to Classifying Metabolic Stability
30. Predicting Lipophilicity of Drug‐Discovery Molecules using Gaussian Process Models
31. Machine Learning Models for Lipophilicity and Their Domain of Applicability
32. Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach
33. Predicting Error Bars for QSAR Models
34. Prediction of Ligand Binding Affinity and Orientation of Xenoestrogens to the Estrogen Receptor by Molecular Dynamics Simulations and the Linear Interaction Energy Method
35. Homology Modeling of Rat and Human Cytochrome P450 2D (CYP2D) Isoforms and Computational Rationalization of Experimental Ligand-Binding Specificities
36. Direct Identification of the Agonist Binding Site in the Human Brain CholecystokininB Receptor
37. Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks.
38. Best of both worlds: An expansion of the state of the art pK a model with data from three industrial partners.
39. Machine Learning Applied to the Modeling of Pharmacological and ADMET Endpoints.
40. Homology modeling of rat and human cytochrome P450 2D (CYP2D) isoforms and computational rationalization of experimental ligand-binding specificities.
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