CiteULike: BragilMassoud's surflex [5 articles]

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	Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search. [My Copy] Journal of computer-aided molecular design, Vol. 21, No. 5. (27 May 2007), pp. 281-306. by A. N. Jain posted to docking surflex by BragilMassoud on 2007-03-29 14:44:56 as along with 3 people and 3 groups vpenelle oteri sangeetha Structural Biology Group TorVergata Bioinformatics insilicodrug
	Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities. [My Copy] J Comput Aided Mol Des, Vol. 10, No. 5. (October 1996), pp. 427-440. by A. N. Jain posted to docking energyfunctions screening surflex by BragilMassoud on 2006-06-20 16:38:54 as
	Automatic identification and representation of protein binding sites for molecular docking. [My Copy] Protein Sci, Vol. 6, No. 3. (March 1997), pp. 524-533. by J. Ruppert, W. Welch, A. N. Jain posted to cavities docking surflex by BragilMassoud on 2006-05-17 13:44:19 as along with 2 people nachtalp schlauchi
	Parameter Estimation for Scoring Protein-Ligand Interactions Using Negative Training Data [My Copy] Journal of medicinal chemistry (2005) by T. A. Pham, A. N. Jain posted to docking energyfunctions screening surflex by BragilMassoud on 2006-02-11 15:42:52 as
	Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine. [My Copy] J Med Chem, Vol. 46, No. 4. (13 February 2003), pp. 499-511. by A. N. Jain posted to docking surflex by BragilMassoud on 2005-05-08 17:32:14 as along with 4 people and 1 group oteri nachtalp yongzhao schlauchi TSRI_MGL

docking	175
structure	91
protein	89
screening	84
pharmacology	43
energyfunctions	42
review	38
math	35
nma	25
affinity	22
kinases	21
forcefield	21
ligands	20
minimization	18
flexible_protein	18
robert	17
visualization	13
hts	13
md	13
db	13
internal_coordinates	12
superposition	11
alignment	11
actin	10
gold	9
electrostatics	9
evolution	8
ligand	7
kinesin	7
solvation	6
design	6
dehydron	6
specificity	5
cavities	5
stun	5
flexx	5
machinelearning	5
mc	5
surflex	5
statistics	5
evotrace	4
pts	4
glide	4
metabolomics	4
slide	4
conformations	4
qc	4
textmining	3
autodock	3
inversescreening	3
graphs	3
comment	3
ribbons	3
comparison	3
physics	3
benchmarks	3
est	3
sasa	3
antibiotics	3
roc	3
fingerprints	3
benchmark	3
brain	3
ga	2
born	2
ring_flipping	2
chemogenomics	2
pharmacogenetics	2
consensus	2
geneexpression	2
quaternion	2
ludi	2
abinitio	2
enzyme	2
enzymes	2
tox	2
database	2
similarity	2
graph	2
cancer	2
pharmacophore	2
energy_functions	2
pharmacolgy	1
fragmentation	1
optimization	1
networks	1
affinitiy	1
loop_quantum	1
antidepressants	1
ligandfit	1
conformaations	1
pharmacologyy	1
mechanics	1
adme	1
denovo	1
open_access	1
dock	1
density	1
hammerhead	1
pdk1	1
hond	1
pain	1
kinase	1
salvinorin	1
conformation	1
therapy	1
glamdock	1
rotation	1
ghb	1
neuro	1
bias	1
xray	1
metal	1
hydration	1
hom_model	1
ehits	1
psychology	1
spline	1
science	1
entropy	1
sequence	1
rss	1
bench_errors	1
qsar	1
geometry	1
gpu	1
framgents	1
openeye	1
dokcing	1
antoptimization	1
water	1
conforamtions	1
random	1
language	1
hbond	1
qxp	1
algorithm	1
inverse_screening	1
clustering	1
fragments	1
1acj	1
psychedelics	1

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