2006 |
23 | | Michael R. Berthold,
Robert C. Glen,
Ingrid Fischer:
Computational Life Sciences II, Second International Symposium, CompLife 2006, Cambridge, UK, September 27-29, 2006, Proceedings
Springer 2006 |
22 | EE | Dmitry Nerukh,
George Karvounis,
Robert C. Glen:
Dynamic Complexity of Chaotic Transitions in High-Dimensional Classical Dynamics: Leu-Enkephalin Folding.
CompLife 2006: 129-140 |
21 | EE | Hamse Y. Mussa,
David J. Lary,
Robert C. Glen:
Building Structure-Property Predictive Models Using Data Assimilation.
CompLife 2006: 64-73 |
20 | EE | Sarah Rodgers,
Robert C. Glen,
Andreas Bender:
Characterizing Bitterness: Identification of Key Structural Features and Development of a Classification Model.
Journal of Chemical Information and Modeling 46(2): 569-576 (2006) |
19 | EE | Alireza Givehchi,
Andreas Bender,
Robert C. Glen:
Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors.
Journal of Chemical Information and Modeling 46(3): 1078-1083 (2006) |
2005 |
18 | | Michael R. Berthold,
Robert C. Glen,
Kay Diederichs,
Oliver Kohlbacher,
Ingrid Fischer:
Computational Life Sciences, First International Symposium, CompLife 2005, Konstanz, Germany, September 25-27, 2005, Proceedings
Springer 2005 |
17 | EE | Andreas Bender,
Andreas Klamt,
Karin Wichmann,
Michael Thormann,
Robert C. Glen:
Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP).
CompLife 2005: 175-185 |
16 | EE | Muthukumarasamy Karthikeyan,
Robert C. Glen,
Andreas Bender:
General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks.
Journal of Chemical Information and Modeling 45(3): 581-590 (2005) |
15 | EE | Andreas Bender,
Robert C. Glen:
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication.
Journal of Chemical Information and Modeling 45(5): 1369-1375 (2005) |
2004 |
14 | EE | Andreas Bender,
Hamse Y. Mussa,
Gurprem S. Gill,
Robert C. Glen:
Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT).
SMC (5) 2004: 4553-4558 |
13 | EE | Dmitry Nerukh,
George Karvounis,
Robert C. Glen:
Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems.
Complexity 10(2): 40-46 (2004) |
12 | EE | Andreas Bender,
Hamse Y. Mussa,
Robert C. Glen,
Stephan Reiling:
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier.
Journal of Chemical Information and Modeling 44(1): 170-178 (2004) |
11 | EE | Andreas Bender,
Hamse Y. Mussa,
Robert C. Glen,
Stephan Reiling:
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance.
Journal of Chemical Information and Modeling 44(5): 1708-1718 (2004) |
2003 |
10 | EE | Li Xing,
Robert C. Glen,
Robert D. Clark:
Predicting pKa by Molecular Tree Structured Fingerprints and PLS.
Journal of Chemical Information and Computer Sciences 43(3): 870-879 (2003) |
2002 |
9 | EE | Li Xing,
Robert C. Glen:
Novel Methods for the Prediction of logP, pKa, and logD.
Journal of Chemical Information and Computer Sciences 42(4): 796-805 (2002) |
1997 |
8 | EE | Bernd Beck,
Timothy Clark,
Robert C. Glen:
VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods.
Journal of Computational Chemistry 18(6): 744-756 (1997) |
1995 |
7 | | Robert C. Glen,
A. W. R. Payne:
A genetic algorithm for the automated generation of molecules within constraints.
Journal of Computer-Aided Molecular Design 9(2): 181-202 (1995) |
6 | | Gareth Jones,
Peter Willett,
Robert C. Glen:
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation.
Journal of Computer-Aided Molecular Design 9(6): 532-549 (1995) |
1994 |
5 | EE | David E. Clark,
Gareth Jones,
Peter Willett,
Peter W. Kenny,
Robert C. Glen:
Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching.
Journal of Chemical Information and Computer Sciences 34(1): 197-206 (1994) |
4 | EE | Robert D. Brown,
Gareth Jones,
Peter Willett,
Robert C. Glen:
Matching two-dimensional chemical graphs using genetic algorithms.
Journal of Chemical Information and Computer Sciences 34(1): 63-70 (1994) |
3 | | Robert C. Glen:
A fast empirical method for the calculation of molecular polarizability.
Journal of Computer-Aided Molecular Design 8(4): 457-466 (1994) |
1993 |
2 | | Gareth Jones,
Robert D. Brown,
David E. Clark,
Peter Willett,
Robert C. Glen:
Searching Databases of Two-Dimensional and Three-Dimensional Chemical Structures Using Genetic Algorithms.
ICGA 1993: 597-602 |
1992 |
1 | | Mohammed A-Razzak,
Robert C. Glen:
Applications of rule-induction in the derivation of quantitative structure-activity relationships.
Journal of Computer-Aided Molecular Design 6(4): 349-383 (1992) |