Maxim Totrov

According to our database, Maxim Totrov authored at least 19 papers between 1994 and 2022.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2022

Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules.

Eugene Raush, Ruben Abagyan, Maxim Totrov

J. Chem. Inf. Model., 2022

2019

Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4.

Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov

J. Comput. Aided Mol. Des., 2019

Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.

Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov

J. Comput. Aided Mol. Des., 2019

2018

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.

Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov

J. Comput. Aided Mol. Des., 2018

2015

FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.

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

J. Chem. Inf. Model., 2015

2012

ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single Leader.

Manuel Rueda, Maxim Totrov, Ruben Abagyan

J. Chem. Inf. Model., 2012

Docking and scoring with ICM: the benchmarking results and strategies for improvement.

Marco A. C. Neves, Maxim Totrov, Ruben Abagyan

J. Comput. Aided Mol. Des., 2012

2011

Ligand binding site superposition and comparison based on Atomic Property Fields: identification of distant homologues, convergent evolution and PDB-wide clustering of binding sites.

Maxim Totrov

BMC Bioinform., 2011

2010

Spatial chemical distance based on atomic property fields.

A. V. Grigoryan, Irina Kufareva, Maxim Totrov, Ruben Abagyan

J. Comput. Aided Mol. Des., 2010

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

J. Comput. Aided Mol. Des., 2008

2007

Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches.

Vsevolod Katritch, Chelsea M. Byrd, Vladimir Tseitin, Dongcheng Dai, Eugene Raush, Maxim Totrov, Ruben Abagyan, Robert Jordan, Dennis E. Hruby

J. Comput. Aided Mol. Des., 2007

2004

Accurate and efficient generalized born model based on solvent accessibility: Derivation and application for LogP octanol/water prediction and flexible peptide docking.

Maxim Totrov

J. Comput. Chem., 2004

2003

ICFF: A new method to incorporate implicit flexibility into an internal coordinate force field.

Vsevolod Katritch, Maxim Totrov, Ruben Abagyan

J. Comput. Chem., 2003

Comparative study of several algorithms for flexible ligand docking.

Badry D. Bursulaya, Maxim Totrov, Ruben Abagyan, Charles L. Brooks III

J. Comput. Aided Mol. Des., 2003

2002

Screened Charge Electrostatic Model in Protein-Protein Docking Simulations.

Juan Fernández-Recio, Maxim Totrov, Ruben Abagyan

Proceedings of the 7th Pacific Symposium on Biocomputing, 2002

1999

Derivation of sensitive discrimination potential for virtual ligand screening.

Maxim Totrov, Ruben Abagyan

Proceedings of the Third Annual International Conference on Research in Computational Molecular Biology, 1999

1997

From fold recognition to flexible docking.

Ruben Abagyan, Serge Batalov, Timothy Cardozo, Maxim Totrov

Proceedings of the German Conference on Bioinformatics, 1997

1994

Efficient Parallelization of the Energy, Surface, and Dericative Calculations for Internal Coordinate Mechanics.

Maxim Totrov, Ruben Abagyan

J. Comput. Chem., 1994

ICM - A New Method for Protein Modeling and Design: Applications to Docking and Strucutre Prediction from the Distorted Native Conformation.

Ruben Abagyan, Maxim Totrov, Dmitry Kuznetsov

J. Comput. Chem., 1994