a computational method used to predict the binding affinity and orientation of a ligand (such as a drug) to a receptor (such as an enzyme).
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2-(1H-1,2,3-benzotriazol-1-yl)-1-[1,1'-biphenyl]-4-ylethanone
Benzenamine, 2-(chloromethyl)-6-(trifluoromethyl)-, hydrochloride
Succinimide
HCl
2-([1,1'-biphenyl]-4-yl)-N-(4-methoxybenzyl)acetamide
2-(4-isopropyl-3-methyl-phenoxy)-phenylamine
Hexanoic acid, 4-oxo-6-[[(phenylmethoxy)carbonyl]amino]-
4-methyl-2-oxo-2H-chromen-7-yl N-phenylglycinate
5-(furan-2-yl)-8-phenyl-10-(trifluoromethyl)-2,3-dihydroimidazo[1,2-c]quinazoline-7-carboxamide
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl 2,6-di{[(benzyloxy)carbonyl]amino}hexanoate
α-tocopherol
1-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
2-(1-CHLOROETHYL)QUINAZOLIN-4(3H)-ONE
1-(4-chloro-benzoyloxy)-1-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-yl-ethane
C43H37NO12
3-deoxyquinic acid
N-(6-acetyl-3-methoxy-2-methylphenyl)-4-cyclopropylthiazole-2-carboxamide
1-(2-(4-fluorophenoxy)ethyl)-2-methyl-5-nitro-1H-imidazole
1H-Pyrazole, 5-methyl-1-octyl-3-phenyl-
4-(3-ethoxy-4-hydroxyphenyl)-6-(1,2,3,4-tetrahydronaphthalen-6-yl)-2-thioxo-1,2-dihydropyridine-3-carbonitrile
1-benzyl-3,4-dihydro-1H-2,1-benzothiazin-4-one 2,2-dioxide
(E)-1-(2-hydroxy-phenyl)-3-(2-chloro-phenyl)-prop-2-en-1-one
4-(isothiocyanatomethyl)benzenesulfonamide
C28H22N8O6
Oxirane, [[4-(phenylmethoxy)phenoxy]methyl]-, (2S)-
3'-[(N-benzyloxycarbonyl-amino-ε-hexanoyl)-amino]-3'-deoxy-thymidine
5-hydrazino-isoquinoline dihydrochloride
3-Ethoxy-2-fluoro-6-methoxyphenethylamine
N6-<4-<<<4-<<<<2-<(Bromoacetyl)amino>ethyl>amino>carbonyl>methyl>anilino>carbonyl>methyl>phenyl>adenosine
N-[(1S-(1α,2α,1'α))-2-(2'-azido)ethan-1'-ol-cyclopropan-1-oyl]-L-phenylalanine-L-leucine
4-(2,6-dimethoxyphenyl)-1H-imidazole
C10H8BrF3N2O
1,3-dichloro-2-{2-[4-(iodomethyl)phenoxy]ethoxy}-5-methylbenzene
{5-chloro-2-[(3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl)-methoxy]-phenyl}-(phenyl)-methanone
2-Fluoro-5-iodobenzoic acid
C31H42N8O9(2-)*Ca(2+)
4-((9H-carbazol-9-yl)methyl)-N-hydroxybenzamide
O-benzyl-N-(2-phenylethyl)hydroxylamine
5-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZO[1,3]DIOXOLE
4-(3-ethoxy-4-hydroxyphenyl)-6-(1,2,3,4-tetrahydronaphthalen-6-yl)-2-thioxo-1,2-dihydropyridine-3-carbonitrile
[4-(2-benzyloxy-4-fluoro-phenyl)-2,6-diisopropyl-5-vinyl-pyridin-3-yl]-methanol
2-methylsulfanyl-3-(4-chlorophenyl)-3H-quinazolin-4-one
(4-thien-2-yltetrahydropyran-4-yl)methylamine
methyl 1-(4-fluorophenyl)-4-methyl-1,4-dihydropyrazolo[4,3-c][1,2]benzothiazine-3-carboxylate 5,5-dioxide
N-{4-[(1,1-dimethylethoxy)carbonylamino]phenyl}-1,2-dithiolane-3-pentanamide
