Search CORE

4 research outputs found

ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach

Author: Butina D.
EcElroy N. R.
Engkvist O.
Ghose A. K.
Halgren T. A
Hou T. J.
Hou T. J.
Hou T. J.
Huuskonen J
Huuskonen J.
Jain N.
K. Xia
Klopman G.
Klopman G.
Kühne R.
Lee Y.
Liu R.
McFarland J. W.
Nirmalakhandan N. N. P.
Ran Y.
Suzuki T
T. J. Hou
Tetko I. V.
W. Zhang
Wegner J. K.
Weinenger D. SMILES
X. J. Xu
Yalkowsky S. H
Yan A. X.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

ESCHERA Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology

Author: Dannenfelser R. M.
Dolata D. P.
Gasteiger J.
Golender V. E.
Muller C.
Pearlman R. S
S. H. Yalkowsky
W. P. Walters
Weinenger D. SMILES
Yalkowsky S. H.
Yalkowsky S. H.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method

Author: Agrafiotis D. K
Agrafiotis D. K.
Andreas Zell
Banerjee S.
Bron C.
Brown R. D.
Brown R. D.
Gardiner E. J.
Gasteiger J.
Gasteiger J.
Gillet V. J.
Godden J. W.
Gálvez J.
Hoffman B. T.
Huuskonen J
Huuskonen J.
Jörg K. Wegner
Liu R.
Livingstone D. J.
Luçić B.
Manallack D. T.
Matter H
Matter H.
McGregor M. J.
Moriguchi I.
Moriguchi I.
Patterson D. E.
Rekker R. F.
Rusinko A.
Stahura F. L.
Stahura F. L.
Suzuki T.
Tetko I. V.
Walters W. P.
Wang R.
Wang R.
Weinenger D.
Weinenger D. SMILES
Xue L.
Xue L.
Yan A.
Yasri A.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

Molecular Structure Disassembly Program (MOSDAP): A Chemical Information Model To Automate Structure-Based Physical Property Estimation

Author: Adams J. T.
Adamson G. W.
Adamson G. W.
Adamson G. W.
Akutsu T.
Artymiuk P. J.
Artymiuk P. J.
Ash J. E.
Ash S.
Baker E
Balas E.
Balducci R.
Barnard J. M
Barnard J. M.
Bauerschmidt S.
Baum E. J.
Beasely J
Beasely J.
Bertolazzi P.
Bone R. G.
Brasie W. C.
Brint A.
Brint A. T.
Brint A. T.
Brown R. D.
ChemDraw
Clark D. E.
Cranium
Database SMILES
Davis C. H.
Dengler A.
Downs G.
Downs G.
Downs G. M.
Downs G. M.
Drefahl A.
Estimate
Estimation Program Interface
Fan T.
Feldman A.
Figueras J
Figueras J
Franklin J. L
Franklin J. L
Fredenslund A.
Frenz T. C.
Gaurilov D.
Hansen H. K
Harche F.
Holliday J. D.
Howard P. H.
Hurst T.
Jochelson N.
Jochum C.
John W. Raymond
Jun X.
Karabunarliev S.
Kreher D. L.
Lesk A
Leung K.
Linert W.
Lyman W. J.
Mavrovouniotis M. L.
Ming T.
Mitchell E. M.
Muller C.
Ozawa K.
Pintar A. J.
PREDICT
Qu D.
Qu D.
Reid C. R.
Rogers T.
Sheridan R. P.
SMARTS
Smiles Tutorial
Smith E. G.
Stobaugh R. E
Sussenguth E. H
Tonnelier C. A.
Tony N. Rogers
Tremblay J. P.
Ullman J. R
Von Scholley A
Wang T.
Wang Y. K.
Weinenger D.
Weinenger D. SMILES
Welford S. M.
Willett P
Willett P
Willett P.
Willett P.
Xiao Y.
Publication venue: 'American Chemical Society (ACS)'
Publication date
Field of study

core

core