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Maxim 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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