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ORCIDMaxim Totrov
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2020 – today
- 2022
[j16]Eugene Raush, Ruben Abagyan
, Maxim Totrov:
Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules. J. Chem. Inf. Model. 62(23): 5896-5906 (2022)
2010 – 2019
- 2019
- [j15]Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov:
Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3. J. Comput. Aided Mol. Des. 33(1): 35-46 (2019) - [j14]Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov:
Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4. J. Comput. Aided Mol. Des. 33(12): 1057-1069 (2019) - 2018
- [j13]Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov:
Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach. J. Comput. Aided Mol. Des. 32(1): 187-198 (2018) - 2015
- [j12]Nikolaus Stiefl, Peter Gedeck, Donovan Chin, Peter Hunt, Mika K. Lindvall, Katrin Spiegel, Clayton Springer, Scott Biller, Christoph L. Buenemann, Takanori Kanazawa, Mitsunori Kato, Richard A. Lewis, Eric J. Martin, Valery R. Polyakov, Ruben Tommasi, John H. Van Drie, Brian Vash, Lewis Whitehead, Yongjin Xu, Ruben Abagyan, Eugene Raush, Maxim Totrov:
FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists. J. Chem. Inf. Model. 55(4): 896-908 (2015) - 2012
- [j11]Marco A. C. Neves, Maxim Totrov, Ruben Abagyan:
Docking and scoring with ICM: the benchmarking results and strategies for improvement. J. Comput. Aided Mol. Des. 26(6): 675-686 (2012) - [j10]Manuel Rueda, Maxim Totrov, Ruben Abagyan:
ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single Leader. J. Chem. Inf. Model. 52(10): 2705-2714 (2012) - 2011
- [j9]Maxim Totrov:
Ligand binding site superposition and comparison based on Atomic Property Fields: identification of distant homologues, convergent evolution and PDB-wide clustering of binding sites. BMC Bioinform. 12(S-1): S35 (2011) - 2010
- [j8]A. V. Grigoryan, Irina Kufareva, Maxim Totrov, Ruben Abagyan:
Spatial chemical distance based on atomic property fields. J. Comput. Aided Mol. Des. 24(3): 173-182 (2010)
2000 – 2009
- 2008
- [j7]Giovanni Bottegoni, Irina Kufareva, Maxim Totrov, Ruben Abagyan:
A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE). J. Comput. Aided Mol. Des. 22(5): 311-325 (2008) - 2007
- [j6]Vsevolod Katritch, Chelsea M. Byrd, Vladimir Tseitin, Dongcheng Dai, Eugene Raush, Maxim Totrov, Ruben Abagyan, Robert Jordan, Dennis E. Hruby:
Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches. J. Comput. Aided Mol. Des. 21(10-11): 549-558 (2007) - 2004
- [j5]Maxim Totrov:
Accurate and efficient generalized born model based on solvent accessibility: Derivation and application for LogP octanol/water prediction and flexible peptide docking. J. Comput. Chem. 25(4): 609-619 (2004) - 2003
- [j4]Badry D. Bursulaya, Maxim Totrov, Ruben Abagyan, Charles L. Brooks III:
Comparative study of several algorithms for flexible ligand docking. J. Comput. Aided Mol. Des. 17(11): 755-763 (2003) - [j3]Vsevolod Katritch, Maxim Totrov, Ruben Abagyan:
ICFF: A new method to incorporate implicit flexibility into an internal coordinate force field. J. Comput. Chem. 24(2): 254-265 (2003) - 2002
- [c3]Juan Fernández-Recio, Maxim Totrov, Ruben Abagyan:
Screened Charge Electrostatic Model in Protein-Protein Docking Simulations. Pacific Symposium on Biocomputing 2002: 552-565
1990 – 1999
- 1999
- [c2]Maxim Totrov, Ruben Abagyan:
Derivation of sensitive discrimination potential for virtual ligand screening. RECOMB 1999: 312-320 - 1997
- [c1]Ruben Abagyan, Serge Batalov, Timothy Cardozo, Maxim Totrov:
From fold recognition to flexible docking. German Conference on Bioinformatics 1997: 9-10 - 1994
- [j2]Ruben Abagyan, Maxim Totrov, Dmitry Kuznetsov:
ICM - A New Method for Protein Modeling and Design: Applications to Docking and Strucutre Prediction from the Distorted Native Conformation. J. Comput. Chem. 15(5): 488-506 (1994) - [j1]Maxim Totrov, Ruben Abagyan:
Efficient Parallelization of the Energy, Surface, and Dericative Calculations for Internal Coordinate Mechanics. J. Comput. Chem. 15(10): 1105-1112 (1994)
Coauthor Index
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