131 results on '"Nicklaus, Marc C."'
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2. Chemoinformatics at the CADD Group of the National Cancer Institute
3. Special Issue on Reaction Informatics and Chemical Space
4. Reaction SPL – extension of a public document markup standard to chemical reactions
5. Exploration of Ultralarge Compound Collections for Drug Discovery
6. Selective Recognition of Carbohydrate Antigens by Germline Antibodies Isolated from AID Knockout Mice
7. Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space
8. Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods
9. Antiangiogenic Activity and in Silico Cereblon Binding Analysis of Novel Thalidomide Analogs
10. ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding
11. HIV-1 Integrase-DNA Models
12. SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
13. ReactionCode: Format for Reaction Searching, Analysis, Classification, Transform, and Encoding/Decoding
14. Adapting CHMTRN (CHeMistry TRaNslator) for a New Use
15. Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2
16. Tautomer Database: A Comprehensive Resource for Tautomerism Analyses
17. (Q)SAR Models of HIV-1 Protein Inhibition by Drug-Like Compounds
18. The upcoming subatomic resolution revolution
19. Epigenetic re-wiring of breast cancer by pharmacological targeting of C-terminal binding protein
20. Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications
21. Conformational Studies and Anti-HIV Activity of Mono- and Difluorodideoxy Nucleosides
22. Synthesis, anti-cancer screening and tyrosyl-DNA phosphodiesterase 1 (Tdp1) inhibition activity of novel piperidinyl sulfamides
23. Probing the hras-1Y i-motif with small molecules
24. Therapeutic Antibodies to Ganglioside GD2 Evolved from Highly Selective Germline Antibodies
25. Macrophilone A: Structure Elucidation, Total Synthesis, and Functional Evaluation of a Biologically Active Iminoquinone from the Marine Hydroid Macrorhynchia philippina
26. Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding
27. Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples
28. QSAR Modeling and Prediction of Drug–Drug Interactions
29. Characterizing the Covalent Targets of a Small Molecule Inhibitor of the Lysine Acetyltransferase P300
30. Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation
31. Metabolic Regulation of Histone Acetyltransferases by Endogenous Acyl-CoA Cofactors
32. QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors
33. Enumeration of Ring–Chain Tautomers Based on SMIRKS Rules
34. QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem
35. A New Approach to Radial Basis Function Approximation and Its Application to QSAR
36. Molecular docking and structure-based virtual screening
37. Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods
38. Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software
39. Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes
40. PDB Ligand Conformational Energies Calculated Quantum-Mechanically
41. Software and resources for computational medicinal chemistry
42. ChemInform Abstract: Discovery of a Novel Hybrid from Finasteride and Epristeride as 5α-Reductase Inhibitor.
43. Erratum: Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1
44. Optical Structure Recognition Application Entry in Image2Structure Task
45. Discovery of a novel hybrid from finasteride and epristeride as 5α-reductase inhibitor
46. Using conformationally locked nucleosides to calibrate the anomeric effect: implications for glycosyl bond stability
47. Computer tools in the discovery of HIV-1 integrase inhibitors
48. Authentic HIV-1 integrase inhibitors
49. Tautomerism and Magnesium Chelation of HIV-1 Integrase Inhibitors: A Theoretical Study
50. Tautomerism in large databases
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