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p2	56
binding	47
protein	42
algorithm	35
protein-ligand	32
to-be-tagged	31
structure	29
site	28
prediction	25
bibtex-import	22
surface	17
structure-function	17
database	16
docking	16
review	14
bsc	14
application	13
protein-protein	13
ligand	13
nov09	13
p1	12
identification	11
alignment	10
comparison	10
residue-conservation	9
method	9
pattern	9
pdb	9
binding-site-analysis	9
similarity	8
flexibility	8
moad	8
aa-propensity	8
bs-similarity	7
wrmsd	7
hot-spots	6
props	5
thermodynamics	5
structure-searching	5
geometric-hashing	5
scoring-functions	5
drug	5
sep09	5
msa	5
domain-classification	4
side-chains	4
protein-interface	4
software	4
interaction	4
geometry-based	4
geometric	4
function	4
structure-classification	4
amino-acids	4
cheminformatics	4
network	4
oct09	3
superposition	3
evolution	3
force-field	3
affinity	3
graph-theory	3
cadd	3
enzyme	3
molecular_dynamics	3
sequence	3
lead_discovery	3
small	3
printed	3
virtual-screening	2
clique	2
similarity-network	2
information-theory	2
moe	2
insulin	2
concavity	2
structural	2
binding_site	2
classification	2
insulin-sensitivity	2
dd	2
physicochemical	2
structural-conservation	2
mapping	2
aug09	2
solvent	2
structure-activity	2
chemistry	2
machine-learning	2
dds	2
knowledge-based-potentials	2
lead_optimization	2
itc	1
metabolism	1
metabolome	1
qsar	1
gpcr	1
pathway	1
rapid	1
localization	1
aromatics	1
charmm	1
scoring	1
biological_relevance	1
compound_libraries	1
data	1
amber	1
hinge	1
simulation	1
shape	1
multiple_structural_alignment	1
computational	1
drug_discovery_and_development	1
tanimoto	1
r	1
screening	1
indentification	1
pharmacophore	1
kinase	1
python	1
basal-glucose	1
hyfrophobic-effect	1
model	1
allostery	1
hot_spots	1
ligand-volume	1
mc	1
neural	1
fingerprint	1
lab	1
data-integration	1
package	1
de-novo	1
energy_minimization	1
mining	1
catalysis	1
industry	1
cmoparison	1
molecule	1
electrostatics	1
clustering	1
opinion	1
conservation	1
visualization	1
server	1
topology	1
calatytic	1
gi	1
classifier	1
bioactivity	1
pca	1
ontology	1
graph	1
gometry-based	1
web-based	1
target	1
metric	1
distance	1
action	1
property	1
folding	1
multiple	1
residue	1
beta-cells	1