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A linear combination of pharmacophore hypotheses as a new tool in search of new active compounds--an application for 5-HT1A receptor ligands.

Warszycki, Dawid ; Mordalski, Stefan ; Kristiansen, Kurt ; Kafel, Rafał ; Sylte, Ingebrigt ; Chilmonczyk, Zdzisław ; Bojarski, Andrzej J Warszycki, Dawid (correspondence author) ; Warszycki, Dawid (record owner)

PloS one, 2013, Vol.8(12), p.e84510 [Peer Reviewed Journal]

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Automated design of ligands to polypharmacological profiles.(RESEARCH: ARTICLE)(Report)

Besnard, Jeremy ; Ruda, Gian Filippo ; Setola, Vincent ; Abecassis, Keren ; Rodriguiz, Ramona M. ; Huang, Xi-Ping ; Norval, Suzanne ; Sassano, Maria F. ; Shin, Antony I. ; Webster, Lauren A. ; Simeons, Frederick R.C. ; Stojanovski, Laste ; Prat, Annik ; Seidah, Nabil G. ; Constam, Daniel B. ; Bickerton, G. Richard ; Read, Kevin D. ; Wetsel, William C. ; Gilbert, Ian H. ; Roth, Bryan L. ; Hopkins, Andrew L.

Nature, Dec 13, 2012, Vol.492(7428), p.215(8) [Peer Reviewed Journal]

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Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening.

Quiroga, Rodrigo ; Villarreal, Marcos A Quiroga, Rodrigo (correspondence author) ; Quiroga, Rodrigo (record owner)

PloS one, 2016, Vol.11(5), p.e0155183 [Peer Reviewed Journal]

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Computer-Aided Design of Fragment Mixtures for NMR-Based Screening

Arroyo, Xavier ; Goldflam, Michael ; Feliz, Miguel ; Belda, Ignasi ; Giralt, Ernest

PLoS One, Mar 2013, Vol.8(3), p.e58571 [Peer Reviewed Journal]

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GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing.(Report)

Fang, Ye ; Ding, Yun ; Feinstein, Wei P. ; Koppelman, David M. ; Moreno, Juana ; Jarrell, Mark ; Ramanujam, J. ; Brylinski, Michal

PLoS ONE, July 15, 2016, Vol.11(7) [Peer Reviewed Journal]

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New synthetic thrombin inhibitors: molecular design and experimental verification.

Sinauridze, Elena I ; Romanov, Alexey N ; Gribkova, Irina V ; Kondakova, Olga A ; Surov, Stepan S ; Gorbatenko, Aleksander S ; Butylin, Andrey A ; Monakov, Mikhail Yu ; Bogolyubov, Alexey A ; Kuznetsov, Yuryi V ; Sulimov, Vladimir B ; Ataullakhanov, Fazoyl I Sinauridze, Elena I (correspondence author) ; Sinauridze, Elena I (record owner)

PloS one, 2011, Vol.6(5), p.e19969 [Peer Reviewed Journal]

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Genome-scale screening of drug-target associations relevant to Ki using a chemogenomics approach.

Cao, Dong-Sheng ; Liang, Yi-Zeng ; Deng, Zhe ; Hu, Qian-Nan ; He, Min ; Xu, Qing-Song ; Zhou, Guang-Hua ; Zhang, Liu-Xia ; Deng, Zi-Xin ; Liu, Shao Cao, Dong-Sheng (correspondence author) ; Cao, Dong-Sheng (record owner)

PloS one, 2013, Vol.8(4), p.e57680 [Peer Reviewed Journal]

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Discovery of novel ligands for mouse olfactory receptor MOR42-3 using an in silico screening approach and in vitro validation.

Bavan, Selvan ; Sherman, Benjamin ; Luetje, Charles W ; Abaffy, Tatjana Bavan, Selvan (correspondence author) ; Bavan, Selvan (record owner)

PloS one, 2014, Vol.9(3), p.e92064 [Peer Reviewed Journal]

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Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development.

van Westen, Gerard J P ; Wegner, Jörg K ; Geluykens, Peggy ; Kwanten, Leen ; Vereycken, Inge ; Peeters, Anik ; Ijzerman, Adriaan P ; van Vlijmen, Herman W T ; Bender, Andreas van Westen, Gerard J P (correspondence author) ; van Westen, Gerard J P (record owner)

PloS one, 2011, Vol.6(11), p.e27518 [Peer Reviewed Journal]

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Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors.

Wang, Quan ; Birod, Kerstin ; Angioni, Carlo ; Grösch, Sabine ; Geppert, Tim ; Schneider, Petra ; Rupp, Matthias ; Schneider, Gisbert Wang, Quan (correspondence author) ; Wang, Quan (record owner)

PloS one, 2011, Vol.6(7), p.e21554 [Peer Reviewed Journal]

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