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Results: 1-25 | 26-30
Results: 1-25/30
VIRTUAL SCREENING - AN OVERVIEW
Authors: WALTERS WP STAHL MT MURCKO MA
Citation: Wp. Walters et al., VIRTUAL SCREENING - AN OVERVIEW, Drug discovery today, 3(4), 1998, pp. 160-178
HEPATITIS-C VIRUS NS3 RNA HELICASE DOMAIN WITH A BOUND OLIGONUCLEOTIDE - THE CRYSTAL-STRUCTURE PROVIDES INSIGHTS INTO THE MODE OF UNWINDING
Authors: KIM JL MORGENSTERN KA GRIFFITH JP DWYER MD THOMSON JA MURCKO MA LIN C CARON PR
Citation: Jl. Kim et al., HEPATITIS-C VIRUS NS3 RNA HELICASE DOMAIN WITH A BOUND OLIGONUCLEOTIDE - THE CRYSTAL-STRUCTURE PROVIDES INSIGHTS INTO THE MODE OF UNWINDING, Structure, 6(1), 1998, pp. 89-100
THE EFFECTS OF HETEROATOM SUBSTITUTION ON THE SINGLET-TRIPLET ENERGY DIFFERENCES IN DIRADICALS - AB-INITIO CALCULATIONS OF DELTA-E-ST IN META-BENZOQUINOMETHANE AND IN 1,3-NAPHTHOQUINOMETHANE
Authors: HROVAT DA MURCKO MA LAHTI PM BORDEN WT
Citation: Da. Hrovat et al., THE EFFECTS OF HETEROATOM SUBSTITUTION ON THE SINGLET-TRIPLET ENERGY DIFFERENCES IN DIRADICALS - AB-INITIO CALCULATIONS OF DELTA-E-ST IN META-BENZOQUINOMETHANE AND IN 1,3-NAPHTHOQUINOMETHANE, Perkin transactions. 2, (5), 1998, pp. 1037-1044
CAN WE LEARN TO DISTINGUISH BETWEEN DRUG-LIKE AND NONDRUG-LIKE MOLECULES
Authors: AJAY,"WALTERS WP MURCKO MA
Citation: Wp. Ajay,"walters et Ma. Murcko, CAN WE LEARN TO DISTINGUISH BETWEEN DRUG-LIKE AND NONDRUG-LIKE MOLECULES, Journal of medicinal chemistry, 41(18), 1998, pp. 3314-3324
CONFORMATIONAL-ANALYSIS OF CARBONIC-ANHYDRASE INHIBITORS USING AB-INITIO MOLECULAR-ORBITAL METHODS .1. ROTATIONAL-ISOMERISM IN METHANE SULFONAMIDE ANION, CH3-SO2-NH-
Authors: MURCKO MA
Citation: Ma. Murcko, CONFORMATIONAL-ANALYSIS OF CARBONIC-ANHYDRASE INHIBITORS USING AB-INITIO MOLECULAR-ORBITAL METHODS .1. ROTATIONAL-ISOMERISM IN METHANE SULFONAMIDE ANION, CH3-SO2-NH-, Theoretical chemistry accounts, 96(1), 1997, pp. 56-60
THE STRUCTURAL BASIS FOR THE SPECIFICITY OF PYRIDINYLIMIDAZOLE INHIBITORS OF P38 MAP KINASE
Authors: WILSON KP MCCAFFREY PG HSIAO K PAZHANISAMY S GALULLO V BEMIS GW FITZGIBBON MJ GARON PR MURCKO MA SU MSS
Citation: Kp. Wilson et al., THE STRUCTURAL BASIS FOR THE SPECIFICITY OF PYRIDINYLIMIDAZOLE INHIBITORS OF P38 MAP KINASE, Chemistry & biology, 4(6), 1997, pp. 423-431
TESTING THE LIMITS OF EXCHANGE IN ORGANIC-MOLECULES
Authors: LAHTI PM KALGUTKAR R WALTON RA MURCKO MA
Citation: Pm. Lahti et al., TESTING THE LIMITS OF EXCHANGE IN ORGANIC-MOLECULES, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 305, 1997, pp. 553-565
STRUCTURE-BASED DESIGN OF NONPEPTIDIC PYRIDONE ALDEHYDES AS INHIBITORS OF INTERLEUKIN-1-BETA CONVERTING-ENZYME
Authors: GOLEC JMC MULLICAN MD MURCKO MA WILSON KP KAY DP JONES SD MURDOCH R BEMIS GW RAYBUCK SA LUONG YP LIVINGSTON DJ
Citation: Jmc. Golec et al., STRUCTURE-BASED DESIGN OF NONPEPTIDIC PYRIDONE ALDEHYDES AS INHIBITORS OF INTERLEUKIN-1-BETA CONVERTING-ENZYME, Bioorganic & medicinal chemistry letters, 7(17), 1997, pp. 2181-2186
CONFORMATIONAL-ANALYSIS OF HIV-1 PROTEASE INHIBITORS .2. THIOPROLINE P'(1) RESIDUE IN THE POTENT INHIBITOR KNI-272
Authors: MURCKO MA RAO BG GOMPERTS R
Citation: Ma. Murcko et al., CONFORMATIONAL-ANALYSIS OF HIV-1 PROTEASE INHIBITORS .2. THIOPROLINE P'(1) RESIDUE IN THE POTENT INHIBITOR KNI-272, Journal of computational chemistry, 18(9), 1997, pp. 1151-1166
CRYSTAL-STRUCTURE OF THE HEPATITIS-C-VIRUS NS3-PROTEASE DOMAIN COMPLEXED WITH A SYNTHETIC NS4A-COFACTOR PEPTIDE (VOL 87, PG 343, 1996)
Authors: KIM JL MORGENSTERN KA LIN C FOX T DWYER MD LANDRO JA CHAMBERS SP MARKLAND W LEPRE CA OMALLEY ET HARBESON SL RICE CM MURCKO MA CARON PR THOMSON JA
Citation: Jl. Kim et al., CRYSTAL-STRUCTURE OF THE HEPATITIS-C-VIRUS NS3-PROTEASE DOMAIN COMPLEXED WITH A SYNTHETIC NS4A-COFACTOR PEPTIDE (VOL 87, PG 343, 1996), Cell, 89(1), 1997, pp. 13-13
HEAT OF REDUCTION OF CARBONYL-COMPOUNDS
Authors: WIBERG KB MURCKO MA
Citation: Kb. Wiberg et Ma. Murcko, HEAT OF REDUCTION OF CARBONYL-COMPOUNDS, Tetrahedron, 53(29), 1997, pp. 10123-10132
BOVINE VIRAL DIARRHEA VIRUS NS3 SERINE PROTEINASE - POLYPROTEIN CLEAVAGE SITES, COFACTOR REQUIREMENTS, AND MOLECULAR-MODEL OF AN ENZYME ESSENTIAL FOR PESTIVIRUS REPLICATION
Authors: XU JA MENDEZ E CARON PR LIN C MURCKO MA COLLETT MS RICE CM
Citation: Ja. Xu et al., BOVINE VIRAL DIARRHEA VIRUS NS3 SERINE PROTEINASE - POLYPROTEIN CLEAVAGE SITES, COFACTOR REQUIREMENTS, AND MOLECULAR-MODEL OF AN ENZYME ESSENTIAL FOR PESTIVIRUS REPLICATION, Journal of virology, 71(7), 1997, pp. 5312-5322
CALCULATION OF SOLVATION AND BINDING FREE-ENERGY DIFFERENCES BETWEEN VX-478 AND ITS ANALOGS BY FREE-ENERGY PERTURBATION AND AMSOL METHODS
Authors: RAO BG KIM EE MURCKO MA
Citation: Bg. Rao et al., CALCULATION OF SOLVATION AND BINDING FREE-ENERGY DIFFERENCES BETWEEN VX-478 AND ITS ANALOGS BY FREE-ENERGY PERTURBATION AND AMSOL METHODS, Journal of computer-aided molecular design, 10(1), 1996, pp. 23-30
FREE-ENERGY PERTURBATION STUDIES ON BINDING OF A-74704 AND ITS DIESTER ANALOG TO HIV-1 PROTEASE
Authors: RAO BG MURCKO MA
Citation: Bg. Rao et Ma. Murcko, FREE-ENERGY PERTURBATION STUDIES ON BINDING OF A-74704 AND ITS DIESTER ANALOG TO HIV-1 PROTEASE, Protein engineering, 9(9), 1996, pp. 767-771
FK506-BINDING PROTEIN MUTATIONAL ANALYSIS - DEFINING THE ACTIVE-SITE RESIDUE CONTRIBUTIONS TO CATALYSIS AND THE STABILITY OF LIGAND COMPLEXES
Authors: DECENZO MT PARK ST JARRETT BP ALDAPE RA FUTER O MURCKO MA LIVINGSTON DJ
Citation: Mt. Decenzo et al., FK506-BINDING PROTEIN MUTATIONAL ANALYSIS - DEFINING THE ACTIVE-SITE RESIDUE CONTRIBUTIONS TO CATALYSIS AND THE STABILITY OF LIGAND COMPLEXES, Protein engineering, 9(2), 1996, pp. 173-180
CRYSTAL-STRUCTURE OF THE HEPATITIS-C VIRUS NS3 PROTEASE DOMAIN COMPLEXED WITH A SYNTHETIC NS4A COFACTOR PEPTIDE
Authors: KIM JL MORGENSTERN KA LIN C FOX T DWYER MD LANDRO JA CHAMBERS SP MARKLAND W LEPRE CA OMALLEY ET HARBESON SL RICE CM MURCKO MA CARON PR THOMSON JA
Citation: Jl. Kim et al., CRYSTAL-STRUCTURE OF THE HEPATITIS-C VIRUS NS3 PROTEASE DOMAIN COMPLEXED WITH A SYNTHETIC NS4A COFACTOR PEPTIDE, Cell, 87(2), 1996, pp. 343-355
STRUCTURE AND MECHANISM OF INOSINE MONOPHOSPHATE DEHYDROGENASE IN COMPLEX WITH THE IMMUNOSUPPRESSANT MYCOPHENOLIC-ACID
Authors: SINTCHAK MD FLEMING MA FUTER O RAYBUCK SA CHAMBERS SP CARON PR MURCKO MA WILSON KP
Citation: Md. Sintchak et al., STRUCTURE AND MECHANISM OF INOSINE MONOPHOSPHATE DEHYDROGENASE IN COMPLEX WITH THE IMMUNOSUPPRESSANT MYCOPHENOLIC-ACID, Cell, 85(6), 1996, pp. 921-930
CARBON-CARBON ROTATIONAL BARRIERS IN BUTANE, 1-BUTENE, AND 1,3-BUTADIENE
Authors: MURCKO MA CASTEJON H WIBERG KB
Citation: Ma. Murcko et al., CARBON-CARBON ROTATIONAL BARRIERS IN BUTANE, 1-BUTENE, AND 1,3-BUTADIENE, Journal of physical chemistry, 100(40), 1996, pp. 16162-16168
CONCERTS - DYNAMIC CONNECTION OF FRAGMENTS AS AN APPROACH TO DE-NOVO LIGAND DESIGN
Authors: PEARLMAN DA MURCKO MA
Citation: Da. Pearlman et Ma. Murcko, CONCERTS - DYNAMIC CONNECTION OF FRAGMENTS AS AN APPROACH TO DE-NOVO LIGAND DESIGN, Journal of medicinal chemistry, 39(8), 1996, pp. 1651-1663
THE PROPERTIES OF KNOWN DRUGS .1. MOLECULAR FRAMEWORKS
Authors: BEMIS GW MURCKO MA
Citation: Gw. Bemis et Ma. Murcko, THE PROPERTIES OF KNOWN DRUGS .1. MOLECULAR FRAMEWORKS, Journal of medicinal chemistry, 39(15), 1996, pp. 2887-2893
COMPARATIVE X-RAY STRUCTURES OF THE MAJOR BINDING-PROTEIN FOR THE IMMUNOSUPPRESSANT FK506 (TACROLIMUS) IN UNLIGANDED FORM AND IN COMPLEX WITH FK506 AND RAPAMYCIN
Authors: WILSON KP YAMASHITA MM SINTCHAK MD ROTSTEIN SH MURCKO MA BOGER J THOMSON JA FITZGIBBON MJ BLACK JR NAVIA MA
Citation: Kp. Wilson et al., COMPARATIVE X-RAY STRUCTURES OF THE MAJOR BINDING-PROTEIN FOR THE IMMUNOSUPPRESSANT FK506 (TACROLIMUS) IN UNLIGANDED FORM AND IN COMPLEX WITH FK506 AND RAPAMYCIN, Acta crystallographica. Section D, Biological crystallography, 51, 1995, pp. 511-521
DESIGN, SYNTHESIS AND STRUCTURE OF NON-MACROCYCLIC INHIBITORS OF FKBP12, THE MAJOR BINDING-PROTEIN FOR THE IMMUNOSUPPRESSANT FK506
Authors: ARMISTEAD DM BADIA MC DEININGER DD DUFFY JP SAUNDERS JO TUNG RD THOMSON JA DECENZO MT FUTER O LIVINGSTON DJ MURCKO MA YAMASHITA MM NAVIA MA
Citation: Dm. Armistead et al., DESIGN, SYNTHESIS AND STRUCTURE OF NON-MACROCYCLIC INHIBITORS OF FKBP12, THE MAJOR BINDING-PROTEIN FOR THE IMMUNOSUPPRESSANT FK506, Acta crystallographica. Section D, Biological crystallography, 51, 1995, pp. 522-528
COMPUTATIONAL METHODS TO PREDICT BINDING FREE-ENERGY IN LIGAND-RECEPTOR COMPLEXES
Authors: AJAY,"MURCKO MA
Citation: Ma. Ajay,"murcko, COMPUTATIONAL METHODS TO PREDICT BINDING FREE-ENERGY IN LIGAND-RECEPTOR COMPLEXES, Journal of medicinal chemistry, 38(26), 1995, pp. 4953-4967
CRYSTAL-STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH VX-478, A POTENT AND ORALLY BIOAVAILABLE INHIBITOR OF THE ENZYME
Authors: KIM EE BAKER CT DWYER MD MURCKO MA RAO BG TUNG RD NAVIA MA
Citation: Ee. Kim et al., CRYSTAL-STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH VX-478, A POTENT AND ORALLY BIOAVAILABLE INHIBITOR OF THE ENZYME, Journal of the American Chemical Society, 117(3), 1995, pp. 1181-1182
THE SYNTHESIS AND EVALUATION OF PEPTIDYL ASPARTYL ALDEHYDES AS INHIBITORS OF ICE
Authors: MULLICAN MD LAUFFER DJ GILLESPIE RJ MATHARU SS KAY D PORRITT GM EVANS PL GOLEC JMC MURCKO MA LUONG YP RAYBUCK SA LIVINGSTON DJ
Citation: Md. Mullican et al., THE SYNTHESIS AND EVALUATION OF PEPTIDYL ASPARTYL ALDEHYDES AS INHIBITORS OF ICE, Bioorganic & medicinal chemistry letters, 4(19), 1994, pp. 2359-2364
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