Temat: "Models, Molecular" - OpacWWW

Skocz do pozycji: 1.

Tytuł:: Druggable hot spots in trypanothione reductase: novel insights and opportunities for drug discovery revealed by DRUGpy.
Autorzy:: Teixeira O; Laboratorio de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto - USP, Address Av. do Café, s/n - Vila Monte Alegre, SP, 14040-903, Ribeirão Preto, Brazil.
Lacerda P; Programa de pós-graduação em Ciências Farmacêuticas da UEFS, Feira de santana, Brazil.; Laboratório de Bioinformática e Modelagem Molecular, Faculdade de Farmácia da Universidade Federal da Bahia, Av. Barão de Jeremoabo s/n Ondina, BA, 40170-115, Salvador, Brasil.
Froes TQ; Laboratorio de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto - USP, Address Av. do Café, s/n - Vila Monte Alegre, SP, 14040-903, Ribeirão Preto, Brazil.
Nonato MC; Laboratorio de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto - USP, Address Av. do Café, s/n - Vila Monte Alegre, SP, 14040-903, Ribeirão Preto, Brazil. .
Castilho MS; Laboratório de Bioinformática e Modelagem Molecular, Faculdade de Farmácia da Universidade Federal da Bahia, Av. Barão de Jeremoabo s/n Ondina, BA, 40170-115, Salvador, Brasil. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Aug; Vol. 35 (8), pp. 871-882. Date of Electronic Publication: 2021 Jun 28.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Drug Discovery*
Models, Molecular*
Software*
Enzyme Inhibitors/*pharmacology
NADH, NADPH Oxidoreductases/*antagonists & inhibitors
Binding Sites ; Enzyme Inhibitors/chemistry ; Humans ; Ligands ; NADH, NADPH Oxidoreductases/chemistry ; NADH, NADPH Oxidoreductases/metabolism ; Protein Binding ; Protein Conformation

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Skocz do pozycji: 2.

Tytuł:: A personal account on 25 years of scientific literature on [FeFe]-hydrogenase.
Autorzy:: Sidabras JW; Department of Biophysics, Medical College of Wisconsin, 8701 Watertown Plank Rd, Milwaukee, WI, USA, 53226. .
Stripp ST; Department of Physics, Freie Universität Berlin, Arnimallee 14, 14195, Berlin, Germany. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2023 Jun; Vol. 28 (4), pp. 355-378. Date of Electronic Publication: 2023 Mar 01.
Typ publikacji:: Journal Article; Review; Research Support, Non-U.S. Gov't
MeSH Terms:: Protein Structure, Tertiary*
Models, Molecular ; Oxidation-Reduction ; Oxygen/chemistry

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Skocz do pozycji: 3.

Tytuł:: Exploring the in vitro anticancer activities of Re(I) picolinic acid and its fluorinated complex derivatives on lung cancer cells: a structural study.
Autorzy:: Matlou ML; Department of Chemistry, Tshwane University of Technology, P.O. Box X680, Pretoria, 0001, South Africa.
Malan FP; Department of Chemistry, University of Pretoria, 02 Lynnwood Road, Hatfield, Pretoria, 0001, South Africa.
Nkadimeng S; Department of Life and Consumer Sciences, University of South Africa, Private Bag X6, Florida Campus, Florida, 1710, South Africa.
McGaw L; Phytomedicine Programme, Department of Paraclinical Sciences, University of Pretoria, Private Bag X04, Onderstepoort, 0110, South Africa.
Tembu VJ; Department of Chemistry, Tshwane University of Technology, P.O. Box X680, Pretoria, 0001, South Africa.
Manicum AE; Department of Chemistry, Tshwane University of Technology, P.O. Box X680, Pretoria, 0001, South Africa. .; Pokaż więcej
Źródło:: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry [J Biol Inorg Chem] 2023 Feb; Vol. 28 (1), pp. 29-41. Date of Electronic Publication: 2022 Dec 04.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Rhenium*/chemistry
Lung Neoplasms*
Animals ; Humans ; Models, Molecular ; Ligands ; Crystallography, X-Ray ; Magnetic Resonance Spectroscopy ; Molecular Structure ; Mammals

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Skocz do pozycji: 4.

Tytuł:: Characterization of PD-L1 binding sites by a combined FMO/GRID-DRY approach.
Autorzy:: Paciotti R; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy. .
Agamennone M; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy.
Coletti C; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy.
Storchi L; Department of Pharmacy, Università 'G. D'Annunzio' Di Chieti-Pescara, Chieti, Italy. .; Molecular Discovery Limited, Middlesex, London, UK. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Aug; Vol. 34 (8), pp. 897-914. Date of Electronic Publication: 2020 Mar 17.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Models, Molecular*
B7-H1 Antigen/*chemistry
B7-H1 Antigen/*metabolism
Immune Checkpoint Inhibitors/*chemistry
Antibodies, Monoclonal/chemistry ; Antibodies, Monoclonal/metabolism ; Binding Sites ; Humans ; Hydrophobic and Hydrophilic Interactions ; Immune Checkpoint Inhibitors/metabolism ; Ligands ; Programmed Cell Death 1 Receptor/chemistry ; Programmed Cell Death 1 Receptor/metabolism

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Skocz do pozycji: 5.

Tytuł:: How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium sulfophenylphosphonate: a problem solved by experimental and calculation methods.
Autorzy:: Kovář P; Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16, Prague 2, Czech Republic.
Škoda J; Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16, Prague 2, Czech Republic.
Pospíšil M; Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16, Prague 2, Czech Republic. .
Melánová K; Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovského nám. 2, 162 06, Prague 6, Czech Republic.; Joint Laboratory of Solid State Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 84, 532 10, Pardubice, Czech Republic.
Svoboda J; Institute of Organic Chemistry and Technology, Faculty of Chemical Technology, University of Pardubice, Studentská 573, 532 10, Pardubice, Czech Republic.
Beneš L; Joint Laboratory of Solid State Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 84, 532 10, Pardubice, Czech Republic.
Kutálek P; Joint Laboratory of Solid State Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 84, 532 10, Pardubice, Czech Republic.
Zima V; Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovského nám. 2, 162 06, Prague 6, Czech Republic.
Bureš F; Institute of Organic Chemistry and Technology, Faculty of Chemical Technology, University of Pardubice, Studentská 573, 532 10, Pardubice, Czech Republic.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Jun; Vol. 34 (6), pp. 683-695. Date of Electronic Publication: 2020 Feb 12.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Models, Molecular*
Amines/*chemistry
Pyridines/*chemistry
Computer Simulation ; Hydrogen Bonding ; Molecular Structure ; Zirconium/chemistry

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Skocz do pozycji: 6.

Tytuł:: Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tracts.
Autorzy:: Mills A; Area of Pharmacology, Department of Biomedical Sciences and 'Unidad Asociada IQM-CSIC', School of Medicine and Health Sciences, University of Alcalá, 28805, Alcalá de Henares, Madrid, Spain.
Gago F; Area of Pharmacology, Department of Biomedical Sciences and 'Unidad Asociada IQM-CSIC', School of Medicine and Health Sciences, University of Alcalá, 28805, Alcalá de Henares, Madrid, Spain. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Mar; Vol. 34 (3), pp. 253-265. Date of Electronic Publication: 2020 Jan 16.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Models, Molecular*
Nucleic Acid Conformation*
DNA/*ultrastructure
Base Sequence ; Computer Simulation ; DNA/chemistry ; DNA/genetics ; Pharmaceutical Preparations ; Transcription Factors/chemistry ; Transcription Factors/genetics ; Transcription Factors/ultrastructure

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Skocz do pozycji: 7.

Tytuł:: Influence of feature rankers in the construction of molecular activity prediction models.
Autorzy:: Cerruela-García G; Department of Computing and Numerical Analysis, University of Córdoba, Campus de Rabanales, Albert Einstein Building, 14071, Córdoba, Spain. .
Pérez-Parra Toledano J; Department of Computing and Numerical Analysis, University of Córdoba, Campus de Rabanales, Albert Einstein Building, 14071, Córdoba, Spain.
de Haro-García A; Department of Computing and Numerical Analysis, University of Córdoba, Campus de Rabanales, Albert Einstein Building, 14071, Córdoba, Spain.
García-Pedrajas N; Department of Computing and Numerical Analysis, University of Córdoba, Campus de Rabanales, Albert Einstein Building, 14071, Córdoba, Spain.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Mar; Vol. 34 (3), pp. 305-325. Date of Electronic Publication: 2019 Dec 31.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Models, Molecular*
Software*
Algorithms ; Humans

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Skocz do pozycji: 8.

Tytuł:: Crystal polymorphism and spectroscopical properties of sulfonamides in solid state by means of First Principles calculations.
Autorzy:: Sainz-Díaz CI; Instituto Andaluz de Ciencias de la Tierra, Consejo Superior de Investigaciones Científicas-Universidad de Granada, Av. de las Palmeras, 4, 18100-Armilla, Granada, Spain. .
de la Luz AP; Instituto Andaluz de Ciencias de la Tierra, Consejo Superior de Investigaciones Científicas-Universidad de Granada, Av. de las Palmeras, 4, 18100-Armilla, Granada, Spain.; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, Ciudad de Mexico, 09340, México.
Barrientos-Salcedo C; Laboratorio de Química Médica y Quimiogenómica, Universidad Veracruzana, C.P. 91700, Veracruz, Mexico.
Francisco-Márquez M; Instituto Politécnico Nacional-UPIICSA, Té 950, Col. Granjas México, C.P. 08400, Mexico City, Mexico.
Soriano-Correa C; Instituto Andaluz de Ciencias de la Tierra, Consejo Superior de Investigaciones Científicas-Universidad de Granada, Av. de las Palmeras, 4, 18100-Armilla, Granada, Spain. .; Unidad de Química Computacional, Facultad de Estudios Superiores Zaragoza, Universidad Nacional Autónoma de México, Iztapalapa, C.P. 09230, Mexico City, Mexico. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2022 Jul; Vol. 36 (7), pp. 549-562. Date of Electronic Publication: 2022 Jul 26.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Anti-Bacterial Agents*/chemistry
Sulfonamides*/chemistry
Hydrogen Bonding ; Models, Molecular ; Spectrum Analysis/methods

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Skocz do pozycji: 9.

Tytuł:: Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
Autorzy:: Nittinger E; Universität Hamburg, ZBH - Center for Bioinformatics, Bundesstraße 43, 20146, Hamburg, Germany. .
Gibbons P; Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA. .
Eigenbrot C; Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA. .
Davies DR; Beryllium Discovery, 7869 NE Day Road West, Bainbridge Island, WA, 98110, USA.
Maurer B; Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA.
Yu CL; Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA.
Kiefer JR; Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA.
Kuglstatter A; F. Hoffman-La Roche Ltd, Grenzacherstrasse 124, 4070, Basel, Switzerland.
Murray J; Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA.
Ortwine DF; Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA.
Tang Y; Constellation Pharmaceuticals, 215 First Street, Cambridge, MA, 02142, USA.; Relay Therapeutics, 215 First Street, 3rd Floor, Cambridge, MA, 02142, USA.
Tsui V; Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA.; Gilead Sciences Inc., 333 Lakeside Drive, Foster City, CA, 94404, USA.; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Mar; Vol. 33 (3), pp. 307-330. Date of Electronic Publication: 2019 Feb 12.
Typ publikacji:: Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:: Computer Simulation*
Models, Molecular*
Agammaglobulinaemia Tyrosine Kinase/*chemistry
Protein Kinase Inhibitors/*chemistry
Water/*chemistry
Crystallography, X-Ray ; Ligands ; Protein Binding ; Protein Domains ; Software ; Solvents/chemistry ; Structure-Activity Relationship ; Thermodynamics

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Skocz do pozycji: 10.

Tytuł:: Optimisation of human V H domain antibodies specific to Mycobacterium tuberculosis heat shock protein (HSP16.3).
Autorzy:: Soong JX; Institute for Research in Molecular Medicine (INFORMM), Universiti Sains Malaysia, Minden, 11800, Penang, Malaysia.
Chan SK; Institute for Research in Molecular Medicine (INFORMM), Universiti Sains Malaysia, Minden, 11800, Penang, Malaysia.
Lim TS; Institute for Research in Molecular Medicine (INFORMM), Universiti Sains Malaysia, Minden, 11800, Penang, Malaysia.; Analytical Biochemistry Research Centre, Universiti Sains Malaysia, Minden, 11800, Penang, Malaysia.
Choong YS; Institute for Research in Molecular Medicine (INFORMM), Universiti Sains Malaysia, Minden, 11800, Penang, Malaysia. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Mar; Vol. 33 (3), pp. 375-385. Date of Electronic Publication: 2019 Jan 28.
Typ publikacji:: Journal Article
MeSH Terms:: Computer Simulation*
Models, Molecular*
Antibodies/*chemistry
Bacterial Proteins/*chemistry
Chaperonins/*chemistry
Bacterial Proteins/genetics ; Bacterial Proteins/immunology ; Chaperonins/genetics ; Chaperonins/immunology ; Databases, Protein ; Humans ; Point Mutation ; Protein Binding ; Protein Conformation ; Protein Domains ; Thermodynamics

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Skocz do pozycji: 11.

Tytuł:: Multi-task generative topographic mapping in virtual screening.
Autorzy:: Lin A; Laboratory of Chemoinformatics, Faculty of Chemistry, University of Strasbourg, 4, Blaise Pascal Str., 67081, Strasbourg, France.; Department of Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorferstrasse 65, 88397, Biberach an der Riss, Germany.
Horvath D; Laboratory of Chemoinformatics, Faculty of Chemistry, University of Strasbourg, 4, Blaise Pascal Str., 67081, Strasbourg, France.
Marcou G; Laboratory of Chemoinformatics, Faculty of Chemistry, University of Strasbourg, 4, Blaise Pascal Str., 67081, Strasbourg, France.
Beck B; Department of Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorferstrasse 65, 88397, Biberach an der Riss, Germany.
Varnek A; Laboratory of Chemoinformatics, Faculty of Chemistry, University of Strasbourg, 4, Blaise Pascal Str., 67081, Strasbourg, France. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Mar; Vol. 33 (3), pp. 331-343. Date of Electronic Publication: 2019 Feb 09.
Typ publikacji:: Journal Article
MeSH Terms:: Models, Molecular*
Proteins/*chemistry
Databases, Protein ; Ligands ; Neural Networks, Computer ; Protein Binding ; Protein Conformation ; Structure-Activity Relationship

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Skocz do pozycji: 12.

Tytuł:: Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
Autorzy:: Dauber-Osguthorpe P; Art Pearl Studios, Newlyn, Cornwall, UK.
Hagler AT; Department of Chemistry, University of Massachusetts, Amherst, MA, 01003, USA. .; Valis Pharma, San Diego, CA, USA. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Feb; Vol. 33 (2), pp. 133-203. Date of Electronic Publication: 2018 Nov 30.
Typ publikacji:: Journal Article; Review
MeSH Terms:: Computer Simulation*
Models, Molecular*
Electron Transport ; Hydrogen Bonding ; Molecular Structure ; Proteins/chemistry ; Quantum Theory ; Software ; Static Electricity ; Thermodynamics

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Skocz do pozycji: 13.

Tytuł:: Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics.
Autorzy:: Hagler AT; Department of Chemistry, University of Massachusetts, Amherst, MA, 01003, USA. .; Valis Pharma, San Diego, CA, USA. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Feb; Vol. 33 (2), pp. 205-264. Date of Electronic Publication: 2018 Nov 30.
Typ publikacji:: Journal Article; Review
MeSH Terms:: Computer Simulation*
Models, Molecular*
Crystallization ; Electrons ; Hydrogen Bonding ; Molecular Structure ; Proteins/chemistry ; Quantum Theory ; Thermodynamics

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Skocz do pozycji: 14.

Tytuł:: The backbone of our chemical computations.
Autorzy:: Stouch TR; Science For Solutions, LLC, West Windsor, NJ, USA. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Feb; Vol. 33 (2), pp. 129-131. Date of Electronic Publication: 2019 Feb 22.
Typ publikacji:: Editorial
MeSH Terms:: Computer Simulation*
Models, Molecular*
Quantum Theory ; Software ; Thermodynamics

Opinia redakcyjna

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Skocz do pozycji: 15.

Tytuł:: Weak interactions in furan dimers.
Autorzy:: Majerz I; Faculty of Pharmacy, Wroclaw Medical University, Borowska 211a, 50-556, Wrocław, Poland. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Nov; Vol. 32 (11), pp. 1247-1258. Date of Electronic Publication: 2018 Sep 14.
Typ publikacji:: Journal Article
MeSH Terms:: Models, Molecular*
Furans/*chemistry
Dimerization ; Hydrogen Bonding ; Molecular Structure

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Skocz do pozycji: 16.

Tytuł:: In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery.
Autorzy:: Yamaotsu N; Department of Pharmaceutical Sciences, School of Pharmacy, Kitasato University, 5-9-1 Shirokane, Minato-ku, Tokyo, 108-8641, Japan. .
Hirono S; Department of Pharmaceutical Sciences, School of Pharmacy, Kitasato University, 5-9-1 Shirokane, Minato-ku, Tokyo, 108-8641, Japan. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Nov; Vol. 32 (11), pp. 1229-1245. Date of Electronic Publication: 2018 Sep 08.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Computer Simulation*
Models, Molecular*
Proteins/*chemistry
Binding Sites ; Cyclin-Dependent Kinase 2/antagonists & inhibitors ; Cyclin-Dependent Kinase 2/chemistry ; Databases, Chemical ; Drug Discovery/methods ; HSP90 Heat-Shock Proteins/chemistry ; Hydrogen Bonding ; Hydrophobic and Hydrophilic Interactions ; Knowledge Bases ; Ligands ; Pentosyltransferases/chemistry ; Protein Binding ; Protein Conformation ; Proteins/antagonists & inhibitors ; Software

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Skocz do pozycji: 17.

Tytuł:: Quantum chemical studies on anion specificity of C NN motif in functional proteins.
Autorzy:: Patra P; Maulana Abul Kalam Azad University of Technology, West Bengal (Formerly known as WBUT), BF-142, Sector-I, Salt Lake, Kolkata, 700064, India. .
Ghosh M; Department of Chemical, Biological and Macro-Molecular Sciences, S.N. Bose National Centre for Basic Sciences, Sector III, Block JD, Salt Lake, Kolkata, 700106, India.
Banerjee R; Maulana Abul Kalam Azad University of Technology, West Bengal (Formerly known as WBUT), BF-142, Sector-I, Salt Lake, Kolkata, 700064, India.
Chakrabarti J; Department of Chemical, Biological and Macro-Molecular Sciences, S.N. Bose National Centre for Basic Sciences, Sector III, Block JD, Salt Lake, Kolkata, 700106, India. .; The Thematic Unit of Excellence on Computational Materials Science, S.N. Bose National Centre for Basic Sciences, Sector-III, Block JD, Salt Lake, Kolkata, 700106, India. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Sep; Vol. 32 (9), pp. 929-936. Date of Electronic Publication: 2018 Sep 04.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Models, Molecular*
Quantum Theory*
Proteins/*chemistry
Amino Acid Motifs ; Anions/chemistry ; Hydrogen Bonding ; Nitrogen/chemistry ; Oxygen/chemistry ; Thermodynamics

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Skocz do pozycji: 18.

Tytuł:: Conformational ensemble comparison for small molecules in drug discovery.
Autorzy:: Habgood M; Evotec (UK) Ltd., 114 Innovation Drive, Milton Park, Abingdon, Oxfordshire, OX14 4RZ, UK. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Aug; Vol. 32 (8), pp. 841-852. Date of Electronic Publication: 2018 Jul 09.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Models, Molecular*
Drug Discovery/*methods
Organic Chemicals/*chemistry
Algorithms ; Animals ; Databases, Chemical ; Ligands ; Molecular Conformation ; Orexin Receptor Antagonists/chemistry ; Orexin Receptors/agonists ; Rats ; Receptors, G-Protein-Coupled/agonists ; Receptors, G-Protein-Coupled/chemistry ; Research Design ; Structure-Activity Relationship

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Skocz do pozycji: 19.

Tytuł:: Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching.
Autorzy:: Miyao T; Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, 53113, Bonn, Germany.; Data Science Center and Division of Materials Science, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan.
Bajorath J; Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, 53113, Bonn, Germany. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Jul; Vol. 32 (7), pp. 759-767. Date of Electronic Publication: 2018 Jul 02.
Typ publikacji:: Journal Article
MeSH Terms:: Models, Molecular*
Organic Chemicals/*chemistry
Proteins/*chemistry
Algorithms ; Binding Sites ; Crystallization ; Crystallography, X-Ray ; Ligands ; Molecular Structure ; Protein Binding ; Structure-Activity Relationship

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Skocz do pozycji: 20.

Tytuł:: Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose.
Autorzy:: Cleves AE; Helen Diller Family Comprehensive Cancer Center, University of California, San Francisco, USA.
Jain AN; Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, USA. .; Pokaż więcej
Źródło:: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Jul; Vol. 32 (7), pp. 731-757. Date of Electronic Publication: 2018 Jun 22.
Typ publikacji:: Journal Article; Research Support, N.I.H., Extramural
MeSH Terms:: Models, Molecular*
Sex Hormone-Binding Globulin/*chemistry
Benzodiazepinones/chemistry ; Binding Sites ; Dihydrotestosterone/chemistry ; Estradiol/chemistry ; Ligands ; Machine Learning ; Physical Phenomena ; Protein Binding ; Protein Conformation ; Quantitative Structure-Activity Relationship ; Quantum Theory ; Thermodynamics

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