10 research outputs found
From chemical documentation to chemoinformatics: fifty years of chemical information science
- Author
- A. Feldman
- A.K. Ghose
- A.M. Lesk
- A.P. Johnson
- A.R. Leach
- A.T. Brint
- C. Hansch
- C.W. Crandell
- D. Weininger
- D.J. Danziger
- D.V.S. Green
- F. Loftus
- G. Klebe
- G. Salton
- G.R. Marshall
- G.W. Adamson
- H. Kubinyi
- H. Skolnik
- J. Hert
- J. Lederberg
- J.E. Armitage
- J.E. Ash
- J.E. Ash
- J.E. Ash
- J.E. Crowe
- L. Hodes
- M.A. Johnson
- M.A. Ott
- M.F. Lynch
- M.F. Lynch
- M.F. Lynch
- M.F. Lynch
- N.A.B. Gray
- N.A.B. Gray
- O. GĂŒner
- P. Gund
- P. Willett
- P. Willett
- P. Willett
- P. Willett
- P.E. Blower
- P.G. Dittmar
- P.M. Dean
- Peter Willett
- R. Attias
- R. Freeland
- R. Todeschini
- R.E. Carhart
- R.E. Maizel
- R.K. Lindsay
- R.S. Pearlman
- R.T. Bottle
- R.V. Williams
- S. Wold
- T.E. Moock
- W. Graf
- W.A. Warr
- W.A. Warr
- W.T. Wipke
- W.T. Wipke
- W.V. Metanomski
- Y.C. Martin
- Y.C. Martin
- Y.C. Martin
- Publication venue
- 'SAGE Publications'
- Publication date
- 01/08/2008
- Field of study
This paper summarises the historical development of the discipline that is now called âchemoinformaticsâ. It shows how this has evolved, principally as a result of technological developments in chemistry and biology during the past decade, from long-established techniques for the modelling and searching of chemical molecules. A total of 30 papers, the earliest dating back to 1957, are briefly summarised to highlight some of the key publications and to show the development of the discipline
Explicit collision simulation of chemical reactions in a graph based artificial chemistry
- Author
- Publication venue
- Springer
- Publication date
- 01/01/2005
- Field of study
A Toy Model of an artificial chemistry that treats molecules as graphs was implemented based on a simple Extended HĂŒckel Theory method. Here we describe an extension of the model that models chemical reactions as the result of âcollisionsâ. In order to avoid a possible bias arising from prescribed generic reaction mechamisms, the reactions are simulated in a way that treats the formation and breakage of individual chemical bonds as elementary operations
Usages of Generalization in Case-Based Reasoning
- Author
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/2007
- Field of study
An automated PLS search for biologically relevant QSAR descriptors
- Author
- A. Golbraikh
- A. Hïżœskuldsson
- A. Leo
- A.M. Zissimos
- A.T. Balaban
- C. Hansch
- C. Hansch
- C. Hansch
- C.A. Lipinski
- Cristian Bologa
- D. Weininger
- D.C. Whitley
- D.J. Livingstone
- D.J. Livingstone
- E. Byvatov
- E. Zhu
- G. Schneider
- H. Kubinyi
- H. Kubinyi
- Hansch
- J. Gasteiger
- J. Hinze
- J. Hinze
- J. Trygg
- J.L. Durant
- L. Eriksson
- L.B. Kier
- L.B. Kier
- M.M.C. Ferreira
- Marius Olah
- O. Nicolotti
- O.A. Raevsky
- P.J. Goodford
- R. Todeschini
- R.C. Glen
- R.D. Cramer
- R.D. Cramer III
- S. Wold
- S. Wold
- S.C. Basak
- S.H. Unger
- S.M. Free Jr.
- T.I. Oprea
- T.I. Oprea
- T.I. Oprea
- Tudor I. Oprea
- Y. Ran
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits
- Author
- A. Dalby
- A. Rusinko III
- A.C. Good
- A.K. Ghose
- A.T. Brint
- Ajay
- B.K. Shoichet
- B.K. Shoichet
- C. Tapparelli
- C.A. Pepperrell
- C.M.W. Ho
- C.R. Watts
- C.S. Ring
- C.W. Murray
- D. Barnum
- D. Mayer
- D. Weininger
- D.A. Thorner
- D.B. Turner
- D.E. Clark
- D.E. Clark
- D.E. Clark
- D.E. Clark
- D.J. Wild
- D.W. Banner
- E.C. Meng
- E.C. Meng
- E.C. Meng
- E.E. Hodgkin
- E.K. Davies
- E.M. Ricketts
- G. Jones
- G. Klebe
- G. Klopman
- G.M. Downs
- G.R. Marshall
- H.-J. Böhm
- H.-J. Böhm
- H.-J. Böhm
- H.-J. Böhm
- I.D. Kuntz
- I.D. Kuntz
- J. Gasteiger
- J. Ritter
- J. Sadowski
- J. Sadowski
- J.H. Drie Van
- J.R. Ullmann
- M. Hahn
- M.A. Hendrickson
- M.C. Lawrence
- M.C. Nicklaus
- M.D. Miller
- M.D. Walkinshaw
- M.G. Bures
- N.W. Murrell
- P. Gund
- P.D.J. Grootenhuis
- P.D.J. Grootenhuis
- P.Y.S. Lam
- R. Kiyama
- R.A. Dammkoehler
- R.A. Dammkoehler
- R.C. Glen
- R.L. DesJarlais
- R.P. Sheridan
- R.P. Sheridan
- R.S. Pearlman
- S. Wang
- S.E. Jakes
- S.E. Jakes
- T. Hurst
- T.E. Moock
- U. Obst
- V.E. Golender
- V.N. Viswanadhan
- Y.C. Martin
- Y.C. Martin
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Predicting properties of molecules using graph invariants
- Author
- A. Mowshowitz
- A. Mowshowitz
- A. Sabljic
- A.B. Roy
- A.J. Schwenk
- A.N. Kolmogorov
- A.T. Balaban
- A.T. Balaban
- A.T. Balaban
- C. Hansch
- C. Raychaudhury
- C.E. Shannon
- C.L. Wilkins
- C.W. Marshall
- D. Bonchev
- D. Bonchev
- D. Bonchev
- D.E. Needham
- D.H. Rouvray
- D.J. Klein
- E. Trucco
- F. Harary
- F. Harary
- G.A. Baker
- G.D. Veith
- G.J. Niemi
- H. Primas
- I. Motoc
- J. Cairns Jr.
- J. Neuman von
- J.C. Arcos
- J.J. Sylvester
- J.W. Kennedy
- K. Szymanski
- L. Brillouin
- L. Spialter
- L. Spialter
- L. Spialter
- L.B. Kier
- L.B. Kier
- L.P. Burkhard
- L.V. Quintas
- M. Bunge
- M. Johnson
- M. Randi?
- M. Randi?
- M. Randi?
- M. Randi?
- M.J. Greenacre
- M.M. Tatsuoka
- N. Rashevsky
- N. Trinajsti?
- N. Trinajsti?
- N. Trinajsti?
- N. Wiener
- O. Mekenyan
- O. Mekenyan
- P.E. Long
- P.J. Slater
- R. Gnanadesikan
- R. Rosen
- R. Rosen
- R. Sarkar
- R.D. Cook
- R.J. Baker
- S.C. Basak
- S.C. Basak
- S.C. Basak
- S.C. Basak
- S.C. Basak
- S.C. Basak
- S.C. Basak
- S.C. Basak
- S.C. Basak
- S.C. Basak
- S.H. Bertz
- S.J. Weininger
- S.K. Ray
- S.K. Ray
- S.S. Shapiro
- V.R. Magnuson
- W. Ashby
- W. Elssasser
- W. Karcher
- Y. Gao
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Soil and Sediment Sorption Coefficients
- Author
- Bailey G.W.
- Bayard R.
- Benker E.
- Briggs G.G.
- Brusseau M.L.
- Brusseau M.L.
- Brusseau M.L.
- Carski T.H.
- Chiou C.T.
- Chiou C.T.
- Chiou C.T.
- Davis J.W.
- De Bruijn J.
- deJonge H.
- Dobbs R.A.
- Doucette W.J.
- Eick M.J.
- Ellgehousen H.
- Enfield C.G.
- Falatko D.M.
- Freitag D.
- Fugate H.N.
- Garbarini D.R.
- Gauthier T.D.
- Gerstl Z.
- Gerstl Z.
- Gmehling J.
- Greenland D.J.
- Gschwend P.M.
- Guenzi W.D.
- Hansen B.G.
- Hassett J.J.
- Hicken S.T.
- Holt M.S.
- Hs
- Hs
- Huang P.M.
- Kanazawa J.
- Karickhoff S.W.
- Karickhoff S.W.
- Karickhoff S.W.
- Karickhoff S.W.
- Kenaga E.E.
- Khan A.
- Kier L.B.
- Kile D.E.
- Kile D.E.
- Koch R.
- Kordel W.
- Kordel W.
- Kow 0.
- Kow 0.
- Kow 0.
- Laird D.A.
- Lyman
- Lyman
- McDuffie B.
- McGowan J.C.
- Miller G.C.
- Nkedi-Kizza P.
- Pearlman R.S.
- Perlinger J.A.
- Pignatello J.J.
- Pionke H.B.
- Podoll R.T.
- Podoll R.T.
- Pussemier L.
- Quayle O.R.
- Rutherford D.W.
- Ruthven D.M.
- Sabljic A.
- Sabljic A.
- Sabljic A.
- Sacan T.
- Schellenberg K.
- Scow K.M.
- Seip H.M.
- Seth R.
- Shimizu Y.
- Singh G.
- Sposito G.
- Stevenson F.J.
- Su P.
- Swanson R.A.
- Tate R.L.
- Theng B.K.G.
- Variety
- Von Oepen B.
- Weber W.J.
- Weininger D.
- Wu S.
- Xing B.
- Xing B.
- Xu F.
- Publication venue
- 'Informa UK Limited'
- Publication date
- Field of study
Protein Folding and Binding: Effective Potentials, Replica Exchange Simulations, and Network Models
- Author
- A. Baumketner
- A. Ben-Naim
- A. Bierzynski
- A. Fiser
- A. Ghosh
- A. Ghosh
- A. Kone
- A. Mitsutake
- A. Onufriev
- A. Suenaga
- A. Wallqvist
- A.E. GarcĂa
- A.K. Felts
- A.K. Felts
- A.K. Felts
- A.R. Dinner
- A.R. Dinner
- A.R. Fersht
- B. Honig
- B. Ma
- B. Marten
- B. Roux
- B. Zagrovic
- B.D. Bursulaya
- B.I. Dahiyat
- B.N. Dominy
- B.N. Dominy
- C. Curutchet
- C. Mitchinson
- C. Predescu
- C. Predescu
- C.J. Cramer
- C.M. Cortis
- C.S. Rapp
- D. Bashford
- D. Petrey
- D. Qiu
- D. Sitkoff
- D.A. Evans
- D.A. Kofke
- D.A.C. Beck
- D.C. Haines
- D.H. Williams
- D.J. Weininger
- D.K. Klimov
- D.M. Zuckerman
- D.M. Zuckerman
- D.S. Chekmarev
- D.T. Gillespie
- E. Gallicchio
- E. Gallicchio
- E. Gallicchio
- E. Gallicchio
- E. Pellegrini
- E.K. Watkins
- F. Fogolari
- F. Rao
- F. Rao
- F.J. Blanco
- F.J. Blanco
- G.A. Kaminski
- G.A. Schoch
- G.D. Hawkins
- G.M. Verkhivker
- H. Nymeyer
- H.H.G. Tsai
- J. Rumbley
- J. Tomasi
- J. Zhu
- J.A. Hartigan
- J.A. Wagoner
- J.D. Bryngelson
- J.K. Myers
- J.L. Banks
- J.M. Sturtevant
- K. Hukushima
- K. Zhu
- K. Zhu
- K.A. Dill
- K.P. Ravindranathan
- L. Zhang
- M. Andrec
- M. Cecchini
- M. Feig
- M. Karplus
- M. KrĂłl
- M. Nina
- M. Oliveberg
- M. Schaefer
- M. Schaefer
- M. Vendruscolo
- M.A. Pristo De
- M.L. Scalley
- M.M. Seibert
- M.P. Jacobson
- M.R. Lee
- M.S. Lee
- N. Froloff
- N. Rathore
- N. Singhal
- P. Ferrara
- P.A. Williams
- P.A. Williams
- P.G. Bolhuis
- P.H. HĂŒnenberger
- P.I.W. Bakker de
- P.L. Privalov
- P.R.O. Montellano
- R. Geney
- R. Zhou
- R. Zhou
- R. Zhou
- R.C. Rizzo
- R.H. Swendsen
- R.M. Levy
- R.M. Levy
- S. Gnanakaran
- S. Trebst
- S.B. Ozkan
- S.I. Segawa
- T. Jovanovic
- T. Lazaridis
- T. Lazaridis
- T. Ooi
- T. Simonson
- T. Simonson
- V. Guallar
- V. Muñoz
- V. Muñoz
- V. Muñoz
- V. Pande
- V. Tsui
- W. Kauzmann
- W. Rocchia
- W. Zheng
- W. Zheng
- W.A. Eaton
- W.C. Still
- W.C. Swope
- W.C. Swope
- W.L. Jorgensen
- W.L. Jorgensen
- W.L. Jorgensen
- W.Y. Yang
- X. Siebert
- Y. Liu
- Y. Sugita
- Y.M. Rhee
- Y.N. Vorobjev
- Z.X. Xiang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/2009
- Field of study
HETEROMETALLIC ALUMINIUM COMPOUNDS: CLASSIFICATION AND ANALYSIS OF CRYSTALLOGRAPHIC AND STRUCTURAL DATA
- Author
- Albrecht M.
- Allegra G.
- Atwood D.A.
- Atwood J.L.
- Atwood J.L.
- Atwood J.L.
- Bachmann B.
- Barron A.B.
- Belskii V.K.
- Belskii V.K.
- Belskii V.K.
- Belskii V.K.
- Belskii V.K.
- Belskii V.K.
- Bolotina N.B.
- Boncella J.M.
- Brauer D.J.
- Brosset C.
- Bruno J.W.
- Burlitch J.M.
- Burns J.H.
- Busch M.A.
- Butts S.B.
- Böck S.
- Calderazzo F.
- Cesari M.
- Cesari M.
- Churchill M.R.
- Churchill M.R.
- Churchill M.R.
- Corradini P.
- Cotton F.A.
- Cotton F.A.
- Cotton F.A.
- Dahlke P.
- Del Piero G.
- Domesle R.
- Ellison R.D.
- Erber G.
- Erber G.
- Erber G.
- Erber G.
- Erber G.
- Erker G.
- Erker G.
- Erofeev A.B.
- Evans W.J.
- Evans W.J.
- Evans W.J.
- Evans W.J.
- Evans W.J.
- Evans W.J.
- Ewans W.J.
- Faggiani R.
- Ferey G.
- Fischer J.
- Fleischer T.
- Forder R.A.
- Fourguet J.L.
- Fourguet J.L.
- Fourguet J.L.
- Frank W.
- Gash A.G.
- Gaudet M.V.
- Geller S.
- Gerteis R.L.
- Ghazi S.U.
- Gibson V.C.
- Girolami G.S.
- Gornitzka H.
- Gravereau P.
- Grimmett D.L.
- Guggenberger L.J.
- Guilard R.
- Gunko Y.K.
- Gunko Y.K.
- Hake D.
- Hausen H.D.
- Hawthorne F.C.
- Heine A.
- Hemon A.
- Hemon A.
- Herzog A.
- Hoppe R.
- Hunter F.M.
- Ibers J.A.
- Jacaboni C.
- Jacobs H.
- Jacobs H.
- Janik J.F.
- Johansson G.
- Karsch H.H.
- Karsch H.H.
- Kim N.E.
- Klabunde U.
- Klein H.F.
- Knjashanski S.Y.
- Knjazhanski S.Y.
- Knjazhanskij S.Y.
- Knop O.
- Kopf J.
- Kopf J.
- KrĂŒger C.
- KrĂŒger C.
- Kumar R.
- Labinger J.A.
- Lamotte J.
- Laumanns R.
- Launay J.M.
- Lehmkuhl G.
- Lehmkuhl H.
- Lenhard W.
- Lobkovskii E.B.
- Lobkovskii E.B.
- Lobkovskii E.B.
- Lobkovskii E.B.
- Lobkovskii E.B.
- Lobkovskii E.B.
- Lukehart C.M.
- Mayer J.M.
- McNeese T.J.
- Means C.M.
- Meese-Marktscheffel J.A.
- Meese-Marktscheffel J.A.
- Meese-Marktscheffel J.A.
- Melnik M.
- Moliner M.
- Nouet J.
- Perego G.
- Perenthaler E.
- Peters K.
- Petersen R.B.
- Petrie M.A.
- Pluth J.J.
- Power M.B.
- Probst T.
- Protasiewicz J.D.
- Pörschke K.R.
- Reetz M.T.
- Rettig S.J.
- Rimsky A.
- Robinson G.H.
- Rodesiler P.F.
- Rogers R.D.
- Rominger F.
- Saboonchian V.
- Sassmannshausen J.
- Schaffers K.I.
- Schmid G.
- Schmidbauer H.
- Schmidbaur H.
- Schmidbaur H.
- Schmidbaur H.
- Schneider J.J.
- Shearer M.M.
- Sirio C.
- Sisov A.l.
- Sisov A.l.
- Sizov A.l.
- Sizov A.l.
- Sklar N.
- Skupinski W.A.
- Staffel T.
- Staffel T.
- Struchkov T.Y.
- Takahashi T.
- Tanner P.S.
- Tessier-Youngs C.
- Tessier-Youngs C.
- Thewalt U.
- Thewalt U.
- Trayanov S.
- Tressaud A.
- Tripathi U.M.
- Trojanov S.I.
- Trojanov S.I.
- Troyanov S.I.
- Troyanov S.I.
- Troyanov S.I.
- Turner R.W.
- Turner R.W.
- Uhl W.
- Uhl W.
- Uhl W.
- Uhl W.
- Veith M.
- Veith M.
- Veith M.
- Viebahn W.
- Von der MĂŒhll R.
- Wang R.
- Watson P.L.
- Waymouth R.M.
- Waymouth R.M.
- Waymouth R.W.
- Weininger M.S.
- Wong E.
- Wu J.
- Yamamoto H.
- Yang H.
- Publication venue
- 'Walter de Gruyter GmbH'
- Publication date
- Field of study
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- Publication venue
- 'Wiley'
- Publication date
- Field of study