G. Landrum

发表

The TiNiSi Family of Compounds: Structure and Bonding

R. Hoffmann, G. Landrum, J. Evers, 1998 .

Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter.

Daniel M. Lowe, R. Sayle, G. Landrum, 2016, Journal of medicinal chemistry.

Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine.

Anna Vulpetti, Richard Lewis, Gregory Landrum, 2009, Journal of the American Chemical Society.

19F NMR chemical shift prediction with fluorine fingerprint descriptor

Anna Vulpetti, Gregory A. Landrum, Claudio Dalvit, 2010 .

Intermolecular interactions between hypervalent molecules: Ph2IX and XF3 (X=Cl, Br, I) dimers

R. Hoffmann, R. M. Minyaev, G. Landrum, 1998 .

RDKit: Open-source cheminformatics. Release 2014.03.1

Gregory Landrum, G. Landrum, 2014 .

Structure, Chemical Bonding, and Properties of ZrIn2, IrIn2, and Ti3Rh2In3

R. Dronskowski, R. Pöttgen, G. Landrum, 2000 .

Application of machine-learning methods to solid-state chemistry: ferromagnetism in transition metal alloys

G. Landrum, H. Genin, 2003 .

Chapter 3. Chemical Topic Modeling – An Unsupervised Approach Originating from Text-mining to Organize Chemical Data

Nadine Schneider, Gregory A. Landrum, Nikolas Fechner, 2020 .

SYNTHESIS AND SOLID STATE CHEMISTRY OF CH3BII2 : A STRUCTURE WITH AN EXTENDED ONE-DIMENSIONAL ORGANOMETALLIC FRAMEWORK

R. Hoffmann, D. Mitzi, G. Landrum, 1997 .

The Four-Connected Net in the CeCu(2) Structure and Its Ternary Derivatives. Its Electronic and Structural Properties.

R. Hoffmann, G. Nuspl, K. Polborn, 1996, Inorganic chemistry.

Ferromagnetism in Transition Metals: A Chemical Bonding Approach.

R. Dronskowski, G. Landrum, 1999, Angewandte Chemie.

Pyrazole derived from (+)-3-carene; a novel potent, selective scaffold for sphingosine-1-phosphate (S1P(1)) receptor agonists.

B. Nuesslein-Hildesheim, M. Streiff, F. Zécri, 2010, Bioorganic & medicinal chemistry letters.

A ligand field model for MCD spectra of biological cupric complexes.

J. W. Whittaker, G. Landrum, C. Ekberg, 1995, Biophysical journal.

Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity"

Daniel M. Lowe, Roger A. Sayle, Nadine Schneider, 2015, J. Chem. Inf. Model..

An open source chemical structure curation pipeline using RDKit

A. Leach, A. Hersey, A. Gaulton, 2020, Journal of Cheminformatics.

Structural and Electronic Peierls Distortions in the Elements (A): The Crystal Structure of Tellurium

R. Dronskowski, G. Landrum, A. Decker, 2002 .

The Electronic Structure of [Te15Br4][MoOBr4]2 and Some General Aspects of Bonding in “Classical” and Hypervalent Tellurium Halides

R. Hoffmann, G. Landrum, Norman Goldberg, 1997 .

Magnetic circular dichroism studies on the mononuclear ferrous active site of phthalate dioxygenase from Pseudomonas cepacia show a change of ligation state on substrate binding.

J. W. Whittaker, D. Ballou, G. Landrum, 1993, Biochemistry.

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

Sereina Riniker, Gregory A. Landrum, S. Riniker, 2015, J. Chem. Inf. Model..

The Electronic Structure of (Te15Br4)(MoOBr4)2 and Some General Aspects of Bonding in “Classical” and Hypervalent Tellurium Halides.

R. Hoffmann, G. Landrum, Norman Goldberg, 2010 .

The Orbital Origins of Magnetism: From Atoms to Molecules to Ferromagnetic Alloys

R. Dronskowski, G. Landrum, 2000 .

Bonding in the trihalides (X3–), mixed trihalides (X2Y–) and hydrogen bihalides (X2H–). The connection between hypervalent, electron-rich three-center, donor–acceptor and strong hydrogen bonding‡

Roald Hoffmann, Gregory A. Landrum, Norman Goldberg, 1997 .

KNIME for reproducible cross-domain analysis of life science data.

Michael R Berthold, Alexander Fillbrunn, Christian Dietz, 2017, Journal of biotechnology.

Using Information from Historical High-Throughput Screens to Predict Active Compounds

Yuan Wang, Jeremy L. Jenkins, Sereina Riniker, 2014, J. Chem. Inf. Model..

Bringing the MMFF force field to the RDKit: implementation and validation

Paolo Tosco, Gregory A. Landrum, Nikolaus Stiefl, 2014, Journal of Cheminformatics.

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment

Gregory A Landrum, Nadine Schneider, Nikolaus Stiefl, 2016, J. Chem. Inf. Model..

rdScaffoldNetwork: The Scaffold Network Implementation in RDKit

Gregory A Landrum, Franziska Kruger, Nikolaus Stiefl, 2020, J. Chem. Inf. Model..

Open-source platform to benchmark fingerprints for ligand-based virtual screening

Sereina Riniker, Gregory A. Landrum, S. Riniker, 2013, Journal of Cheminformatics.

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria

Floriane Montanari, Gregory A Landrum, Sereina Riniker, 2018, F1000Research.

Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity

Daniel M. Lowe, Roger A. Sayle, Nadine Schneider, 2015, J. Chem. Inf. Model..

SYNTHESIS, STRUCTURE, CHEMICAL BONDING, AND PROPERTIES OF CATIN2 (T = PD, PT, AU)

R. Dronskowski, R. Pöttgen, G. Landrum, 1999 .

Feature-map vectors: a new class of informative descriptors for computational drug discovery

Santosh Putta, Gregory A. Landrum, Julie Penzotti, 2007, J. Comput. Aided Mol. Des..

Secondary Bonding between Chalcogens or Pnicogens and Halogens

R. Hoffmann, G. Landrum, 1998 .

TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows

Daria Goldmann, Andrea Volkamer, Jaime Rodríguez-Guerra, 2019, J. Chem. Inf. Model..

Building predictive ADMET models for early decisions in drug discovery.

Gregory A Landrum, J. Penzotti, S. Putta, 2004, Current opinion in drug discovery & development.

Machine-learning models for combinatorial catalyst discovery

Santosh Putta, Gregory A. Landrum, Julie E. Penzotti, 2003 .

Sereina Riniker, Gregory A. Landrum, S. Riniker, 2013, Journal of Cheminformatics.

MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules

Ramesh Hariharan, Ramaswamy Nilakantan, Ansgar Schuffenhauer, 2011, J. Chem. Inf. Model..

Conformation mining: an algorithm for finding biologically relevant conformations.

Gregory A Landrum, J. Penzotti, S. Putta, 2005, Journal of medicinal chemistry.

Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm

Roger A. Sayle, Nadine Schneider, Gregory A. Landrum, 2015, J. Chem. Inf. Model..

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning

Sereina Riniker, Nadine Schneider, Gregory A. Landrum, 2021, J. Chem. Inf. Model..

Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences

Gregory A Landrum, Shuzhe Wang, Sereina Riniker, 2020, J. Chem. Inf. Model..

The Rational Discovery Framework TM : A Novel Tool for Computationally Guided High-Throughput Discovery

G. Landrum, H. Genin, 2001 .

The Orbital Origins of Magnetism: From Atoms to Molecules to Ferromagnetic Alloys.

Landrum, R. Dronskowski, G. Landrum, 2000, Angewandte Chemie.

Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry

Benjamin D. Sellers, Anastasia C. Murthy, N. Popovych, 2022, J. Chem. Inf. Model..

The TiNiSi Family of Compounds: Structure and Bonding.

R. Hoffmann, G. Landrum, J. Evers, 1999 .

Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing

Sereina Riniker, Nikolas Fechner, Gregory A. Landrum, 2013, J. Chem. Inf. Model..

The integration of Open3DTOOLS into the RDKit and KNIME

Paolo Tosco, Gregory A. Landrum, Nikolaus Stiefl, 2014, Journal of Cheminformatics.

Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach

Gregory A Landrum, Nadine Schneider, Nikolaus Stiefl, 2017, J. Chem. Inf. Model..

DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment

G. Landrum, Paul Katzberger, Marc T. Lehner, 2023, J. Chem. Inf. Model..

KNIME for reproducible cross-domain analysis of life science data.

M. Berthold, J. Pfeuffer, G. Landrum, 2017, Journal of biotechnology.

SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches

N. Stiefl, J. Lanini, G. Landrum, 2023, Journal of Cheminformatics.