Maxim Totrov - researchr alias

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Viewing Publication 1 - 19 from 19

2022

Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic MoleculesEugene Raush, Ruben Abagyan, Maxim Totrov. jcisd, 62(23):5896-5906, 2022. [doi]

2019

Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov. jcamd, 33(1):35-46, 2019. [doi]

Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov. jcamd, 33(12):1057-1069, 2019. [doi]

2018

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approachPolo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov. jcamd, 32(1):187-198, 2018. [doi]

2015

2012

Docking and scoring with ICM: the benchmarking results and strategies for improvementMarco A. C. Neves, Maxim Totrov, Ruben Abagyan. jcamd, 26(6):675-686, 2012. [doi]

ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single LeaderManuel Rueda, Maxim Totrov, Ruben Abagyan. jcisd, 52(10):2705-2714, 2012. [doi]

2011

Ligand binding site superposition and comparison based on Atomic Property Fields: identification of distant homologues, convergent evolution and PDB-wide clustering of binding sitesMaxim Totrov. bmcbi, 12(S-1), 2011. [doi]

2010

Spatial chemical distance based on atomic property fieldsA. V. Grigoryan, Irina Kufareva, Maxim Totrov, Ruben Abagyan. jcamd, 24(3):173-182, 2010. [doi]

2008

A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE)Giovanni Bottegoni, Irina Kufareva, Maxim Totrov, Ruben Abagyan. jcamd, 22(5):311-325, 2008. [doi]

2007

Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approachesVsevolod Katritch, Chelsea M. Byrd, Vladimir Tseitin, Dongcheng Dai, Eugene Raush, Maxim Totrov, Ruben Abagyan, Robert Jordan, Dennis E. Hruby. jcamd, 21(10-11):549-558, 2007. [doi]

2004

Accurate and efficient generalized born model based on solvent accessibility: Derivation and application for LogP octanol/water prediction and flexible peptide dockingMaxim Totrov. jcc, 25(4):609-619, 2004. [doi]

2003

Comparative study of several algorithms for flexible ligand dockingBadry D. Bursulaya, Maxim Totrov, Ruben Abagyan, Charles L. Brooks III. jcamd, 17(11):755-763, 2003.

ICFF: A new method to incorporate implicit flexibility into an internal coordinate force fieldVsevolod Katritch, Maxim Totrov, Ruben Abagyan. jcc, 24(2):254-265, 2003. [doi]

2002

Screened Charge Electrostatic Model in Protein-Protein Docking SimulationsJuan Fernández-Recio, Maxim Totrov, Ruben Abagyan. psb 2002: 552-565 [doi]

1999

Derivation of sensitive discrimination potential for virtual ligand screeningMaxim Totrov, Ruben Abagyan. recomb 1999: 312-320 [doi]

1997

From fold recognition to flexible dockingRuben Abagyan, Serge Batalov, Timothy Cardozo, Maxim Totrov. gcb 1997: 9-10

1994

ICM - A New Method for Protein Modeling and Design: Applications to Docking and Strucutre Prediction from the Distorted Native ConformationRuben Abagyan, Maxim Totrov, Dmitry Kuznetsov. jcc, 15(5):488-506, 1994.

Efficient Parallelization of the Energy, Surface, and Dericative Calculations for Internal Coordinate MechanicsMaxim Totrov, Ruben Abagyan. jcc, 15(10):1105-1112, 1994.

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