Maxim Totrov

20 papers B 1Misc 1Journal 17Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
Novel GPU Engines for Virtual Screening of Giga-Sized Libraries Identify Inhibitors of Challenging Targets.
J. Chem. Inf. Model.
Eugene Raush, Maxim Totrov, Cody L. Hoop, Kevin M. Knowlan, Remington Bianchi, Nadya I. Tarasova
2022 J jnl
Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules.
J. Chem. Inf. Model.
Eugene Raush, Ruben Abagyan, Maxim Totrov
2019 J jnl
Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.
J. Comput. Aided Mol. Des.
Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov
2019 J jnl
Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4.
J. Comput. Aided Mol. Des.
Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov
2018 J jnl
Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.
J. Comput. Aided Mol. Des.
Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov
2015 J jnl
FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.
J. Chem. Inf. Model.
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
2012 J jnl
ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single Leader.
J. Chem. Inf. Model.
Manuel Rueda, Maxim Totrov, Ruben Abagyan
2012 J jnl
Docking and scoring with ICM: the benchmarking results and strategies for improvement.
J. Comput. Aided Mol. Des.
Marco A. C. Neves, Maxim Totrov, Ruben Abagyan
2011 J jnl
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.
Maxim Totrov
2010 J jnl
Spatial chemical distance based on atomic property fields.
J. Comput. Aided Mol. Des.
A. V. Grigoryan, Irina Kufareva, Maxim Totrov, Ruben Abagyan
2008 J jnl
A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE).
J. Comput. Aided Mol. Des.
Giovanni Bottegoni, Irina Kufareva, Maxim Totrov, Ruben Abagyan
2007 J jnl
Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches.
J. Comput. Aided Mol. Des.
Vsevolod Katritch, Chelsea M. Byrd, Vladimir Tseitin, Dongcheng Dai, Eugene Raush, Maxim Totrov, Ruben Abagyan, Robert Jordan, Dennis E. Hruby
2004 J jnl
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.
Maxim Totrov
2003 J jnl
Comparative study of several algorithms for flexible ligand docking.
J. Comput. Aided Mol. Des.
Badry D. Bursulaya, Maxim Totrov, Ruben Abagyan, Charles L. Brooks III
2003 J jnl
ICFF: A new method to incorporate implicit flexibility into an internal coordinate force field.
J. Comput. Chem.
Vsevolod Katritch, Maxim Totrov, Ruben Abagyan
2002 Misc conf
Screened Charge Electrostatic Model in Protein-Protein Docking Simulations.
Pacific Symposium on Biocomputing
Juan Fernández-Recio, Maxim Totrov, Ruben Abagyan
1999 B conf
Derivation of sensitive discrimination potential for virtual ligand screening.
RECOMB
Maxim Totrov, Ruben Abagyan
1997 — conf
From fold recognition to flexible docking.
German Conference on Bioinformatics
Ruben Abagyan, Serge Batalov, Timothy Cardozo, Maxim Totrov
1994 J jnl
Efficient Parallelization of the Energy, Surface, and Dericative Calculations for Internal Coordinate Mechanics.
J. Comput. Chem.
Maxim Totrov, Ruben Abagyan
1994 J jnl
ICM - A New Method for Protein Modeling and Design: Applications to Docking and Strucutre Prediction from the Distorted Native Conformation.
J. Comput. Chem.
Ruben Abagyan, Maxim Totrov, Dmitry Kuznetsov