383 results on '"Nicklaus, Marc C."'
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2. Synthesis, anti-cancer screening and tyrosyl-DNA phosphodiesterase 1 (Tdp1) inhibition activity of novel piperidinyl sulfamides
3. ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding
4. SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
5. Virtual screening of ultra-large chemical libraries identifies cell-permeable small-molecule inhibitors of a “non-druggable” target, STAT3 N-terminal domain
6. Chemoinformatics at the CADD Group of the National Cancer Institute
7. Epigenetic re-wiring of breast cancer by pharmacological targeting of C-terminal binding protein
8. Metabolic Regulation of Histone Acetyltransferases by Endogenous Acyl-CoA Cofactors
9. Special Issue on Reaction Informatics and Chemical Space
10. Reaction SPL – extension of a public document markup standard to chemical reactions
11. Exploration of Ultralarge Compound Collections for Drug Discovery
12. Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods
13. NCI CADD Group cheminformatics resources: From web tools to billion-molecule databases
14. Selective Recognition of Carbohydrate Antigens by Germline Antibodies Isolated from AID Knockout Mice
15. Conformational Studies and Anti-HIV Activity of Mono- and Difluorodideoxy Nucleosides
16. Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores
17. Tautomerism in large databases
18. Polo-box domain: a versatile mediator of polo-like kinase function
19. Combining docking with pharmacophore filtering for improved virtual screening
20. Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space
21. Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods
22. Natural resonance structures and aromaticity of the nucleobases
23. Additional file 1 of ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding
24. Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design
25. Antiangiogenic Activity and in Silico Cereblon Binding Analysis of Novel Thalidomide Analogs
26. Experimental and structural evidence that herpes 1 kinase and cellular DNA polymerase(s) discriminate on the basis of sugar pucker
27. HIV-1 Integrase-DNA Models
28. Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software
29. Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes
30. Identification of inhibitors to papillomavirus type 16 E6 protein based on three-dimensional structures of interacting proteins
31. Software and resources for computational medicinal chemistry
32. ReactionCode: Format for Reaction Searching, Analysis, Classification, Transform, and Encoding/Decoding
33. Adapting CHMTRN (CHeMistry TRaNslator) for a New Use
34. Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2
35. Tautomer Database: A Comprehensive Resource for Tautomerism Analyses
36. Interactions of conformationally biased north and south 2'-fluoro-2',3'-dideoxynucleoside 5'-triphosphates with the active site of HIV-1 reverse transcriptase
37. Adenosine deaminase prefers a distinct sugar ring conformation for binding and catalysis: kinetic and structural studies
38. (Q)SAR Models of HIV-1 Protein Inhibition by Drug-Like Compounds
39. Computer tools in the discovery of HIV-1 integrase inhibitors
40. Authentic HIV-1 integrase inhibitors
41. The upcoming subatomic resolution revolution
42. Evaluation of macrocyclic Grb2 SH2 domain-binding peptide mimetics prepared by ring-closing metathesis of C-terminal allylglycines with an N-terminal β-vinyl-substituted phosphotyrosyl mimetic
43. Evidence that sequence homologous region in LRAT-like proteins possesses anti-proliferative activity and DNA binding properties: translational implications and mechanism of action
44. QSAR of conformationally flexible molecules: Comparative Molecular Field Analysis of protein-tyrosine kinase inhibitors
45. Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications
46. Probing the hras-1Y i-motif with small molecules
47. Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C[sub 60], C[sub 59]N[sup +], and C[sub 48]N[sub 12]: Theory and experiment.
48. Comprehensive structural studies of 2',3'-difluorinated nucleosides: comparison of theory, solution, and solid state
49. Structure, stability, and NMR properties of lower fullerence C38-C50 and azafullerene C44N6
50. Therapeutic Antibodies to Ganglioside GD2 Evolved from Highly Selective Germline Antibodies
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