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James Mills PhD FRSC
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ORAL
PRESENTATIONS 2010
EFMC-ISMC, Brussels. Bioisosteres
from ligand- and structure-based data analysis 2009
Hot topics in drug discovery: finding the next
lead, London. Target
validation and druggability 2008
What a chemist needs to know about
chemoinformatics and SAR, London. Computational
methods for the identification of bioisosteres 2003
G-protein coupled receptors in drug discovery,
Strasbourg. Identifying
the chemical space and properties of GPCR
ligands and designing focused libraries 2003
Cutting Edge Approaches to Drug Design, London
UK. Selecting
druggable targets 1999
UK-QSAR Meeting, Harlow. SLATE:
a method for the superposition of flexible
ligands 1997 213th ACS National
Meeting, San Francisco, CA, April 13-17 1997,
COMP-337. Molecular
similarity for pharmacophore mapping. PUBLICATIONs |
SAR mining and its application to the design of TRPA1
antagonists. MedChemComm
2011 accepted.
doi:10.1039/c1md00213a
Discovery of PF-184563, a potent and selective V1a
antagonist for the treatment of dysmenorrhoea. The
influence of compound flexibility on microsomal
stability. Bioorg
Med. Chem. Lett. 2011, 21(19), 5684-5687.
doi: 10.1016%2Fj.bmcl.2011.08.038
Design of a multi-purpose fragment screening library
using molecular complexity and orthogonal diversity
metrics. Journal of
Computer-Aided Molecular Design 2011, 25, 621-636. doi:10.1007/s10822-011-9434-0
Trypanosoma brucei glycogen synthase kinase-3, a target
for anti-trypanosomal drug development: a public-private
partnership to identify novel leads. PLoS Neglected
Tropical Diseases 2011, 5(4), e1017. doi:10.1371/journal.pntd.0001017
Aromatic
chloride to nitrile transformation: medicinal and
synthetic chemistry. MedChemComm 2010, 1(5), 309-318. doi:10.1039/C0MD00135J
High-Throughput
Virtual Screening of Proteins Using GRID Molecular
Interaction Fields. Journal of Chemical
Information and Modeling 2010, 50(1),155-169.
doi:10.1021/ci9003317
Enhanced
HTS Hit Selection via a Local Hit Rate Analysis.
Journal of
Chemical Information and Modeling 2009, 49(10), 2202-2210. doi:10.1021/ci900113d
Pyrazole
NNRTIs 3: Optimisation of physicochemical properties. Bioorg. Med. Chem.
Lett. 2009, 19(19), 5603-5606. doi:10.1016/j.bmcl.2009.08.043
CCR5
pharmacology methodologies and associated applications.
Methods in
Enzymology 2009, 460(Chemokines,
Part A), 17-55.
doi:10.1016/S0076-6879(09)05202-1
Succinyl
hydroxamates as potent and selective non-peptidic
inhibitors of procollagen C-proteinase: Design,
synthesis, and evaluation as topically applied, dermal
anti-scarring agents. Bioorg. Med. Chem.
Lett. 2008, 18(24), 6562-6567. doi:10.1016/j.bmcl.2008.10.036
N-Benzyl-N-(pyrrolidin-3-yl)carboxamides as a new class
of selective dual serotonin/noradrenaline reuptake
inhibitors. Bioorg. Med. Chem.
Lett. 2008,
18(15), 4308-4311. doi:10.1016/j.bmcl.2008.06.078
Computational
tools for the analysis and visualization of multiple
protein-ligand complexes. Journal
of Molecular Graphics & Modelling 2005, 24(3), 186-194. doi:10.1016/j.jmgm.2005.08.003
Designing
libraries from HTS data: Hot fragments and activity
models. Abstracts of
Papers, 229th ACS National Meeting, San Diego, CA,
United States, March 13-17, 2005 2005,
CINF-054.
Development
of a Pharmacophore Model for Histamine H3 Receptor
Antagonists, Using the Newly Developed Molecular
Modeling Program SLATE.
J. Med. Chem. 2001, 44(11), 1666-1674. doi:10.1021/jm001109k
Superposition
of flexible ligands to predict positions of receptor
hydrogen-bonding atoms.
Molecular Modeling
and Prediction of Bioactivity, [Proceedings of the
European Symposium on Quantitative Structure-Activity
Relationships: Molecular Modeling and Prediction of
Bioactivity], 12th, Copenhagen, Denmark, Aug. 23-28,
1998 2000,
Meeting Date 1998, 412-413.
Hydrogen-bonding
hotspots as an aid for site-directed drug design. Molecular Modeling
and Prediction of Bioactivity, [Proceedings of the
European Symposium on Quantitative Structure-Activity
Relationships: Molecular Modeling and Prediction of
Bioactivity], 12th, Copenhagen, Denmark, Aug. 23-28,
1998 2000, Meeting Date
1998, 410-411.
SLATE:
a method for the superposition of flexible ligands. Journal of
Computer-Aided Molecular Design 2001, 15(1), 81-96. doi:10.1023/A:1011102129244
An
automated method for predicting the positions of
hydrogen-bonding atoms in binding sites. Journal of
Computer-Aided Molecular Design 1997, 11(3), 229-242. doi:10.1023/A:1007900527102
Three-dimensional
hydrogen-bond geometry and probability information from
a crystal survey. Journal of Computer-Aided
Molecular Design
1996, 10(6), 607-622. doi:10.1007/BF00134183
The
role of molecular similarity in lead generation. Book Chapter in Bioactive Compound
Design 1996, 57-66.
Molecular
surface-volume and property matching to superpose
flexible dissimilar molecules. Journal of
Computer-Aided Molecular Design 1995, 9(6), 479-90. doi:10.1007/BF00124319
pATENTs
Preparation of pyrrolidines as antagonists of
prostaglandin E2 receptor. (2010) WO 2010052625
