W. Cornell

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

P. Kollman, T. Fox, I. Gould, 1995 .

The development/application of a ‘minimalist’ organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data

A. Pohorille, P. Kollman, C. Chipot, 1997 .

A well-behaved electrostatic potential-based method using charge restraints for deriving atomic char

P. Kollman, W. Cornell, P. Cieplak, 1993 .

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

T. Huynh, W. Cornell, Matteo Manica, 2021 .

Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model

T. Huynh, W. Cornell, J. Born, 2021, J. Chem. Inf. Model..

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179−5197

P. Kollman, I. Gould, W. Cornell, 1996 .

Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation

P. Kollman, W. Cornell, P. Cieplak, 1993 .

Steroid hormone binding receptors: application of homology modeling, induced fit docking, and molecular dynamics to study structure-function relationships.

W. Cornell, Kiyean Nam, 2009, Current topics in medicinal chemistry.

Comparison of Topological, Shape, and Docking Methods in Virtual Screening.

Robert P. Sheridan, Christopher I. Bayly, Vladimir N. Maiorov, 2007 .

Continuum solvent molecular dynamics study of flexibility in interleukin-8.

D. Case, R. Abseher, M. Nilges, 2001, Journal of molecular graphics & modelling.

Charge Distribution Calculations: Alternative Approaches

C. Chipot, W. Cornell, 2002 .

In Silico Exploration of Repurposing and Optimizing Traditional Chinese Medicine Rutin for Possibly Inhibiting SARS-CoV-2's Main Protease

B. Luan, T. Huynh, W. Cornell, 2020 .

Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model

T. Huynh, W. Cornell, M. Manica, 2021 .

In Silico Exploration of Efficacious Inhibitors for SARS-CoV-2’s Papain-like Protease

B. Luan, T. Huynh, W. Cornell, 2020 .

Simplified, interpretable graph convolutional neural networks for small molecule activity prediction

Joseph A Morrone, Joseph A. Morrone, W. Cornell, 2021, Journal of Computer-Aided Molecular Design.

Simulation of the different biological activities of diethylstilbestrol (DES) on estrogen receptor α and estrogen-related receptor γ

W. Cornell, R. Wolf, Kiyean Nam, 2003 .

Simulation of the different biological activities of diethylstilbestrol (DES) on estrogen receptor alpha and estrogen-related receptor gamma.

W. Cornell, R. Wolf, Kiyean Nam, 2003, Biopolymers.

Role of chronic toxicology studies in revealing new toxicities.

W. Cornell, F. Sistare, J. Degeorge, 2016, Regulatory toxicology and pharmacology : RTP.

Glucocorticoid receptor antagonism by cyproterone acetate and RU486.

Robert Schweitzer, Kiyean Nam, Wendy Cornell, 2003, Molecular pharmacology.

Drug-like Density: A Method of Quantifying the "Bindability" of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank

Robert P. Sheridan, Vladimir N. Maiorov, M. Katharine Holloway, 2010, J. Chem. Inf. Model..

Discovery of potent, selective, and orally active carboxylic acid based inhibitors of matrix metalloproteinase-13.

W. Cornell, R. Tommasi, S. Xue, 2009, Journal of medicinal chemistry.

Inhibitors of human histone deacetylase: synthesis and enzyme and cellular activity of straight chain hydroxamates.

Manfred Jung, W. Cornell, P. Atadja, 2002, Journal of medicinal chemistry.

Chapter 16 Recent Evaluations of High Throughput Docking Methods for Pharmaceutical Lead Finding – Consensus and Caveats

Wendy D. Cornell, W. Cornell, 2006 .

Comparison of Topological, Shape, and Docking Methods in Virtual Screening

Robert P. Sheridan, Christopher I. Bayly, Vladimir N. Maiorov, 2007, J. Chem. Inf. Model..

Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins

Peter A. Kollman, Piotr Cieplak, Christopher I. Bayly, 1995, J. Comput. Chem..

Combining Docking Pose Rank and Structure with Deep Learning Improves Protein-Ligand Binding Mode Prediction over a Baseline Docking Approach

Joseph A Morrone, Joseph A. Morrone, T. Huynh, 2019, J. Chem. Inf. Model..

In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation

Joseph A Morrone, Joseph A. Morrone, T. Huynh, 2022, ArXiv.

In Silico Exploration of Repurposing and Optimizing Traditional Chinese Medicine Rutin for Possibly Inhibiting SARS-CoV-2's Main Protease

B. Luan, T. Huynh, W. Cornell, 2020 .

Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory

Peter A. Kollman, Thomas A. Halgren, Wendy D. Cornell, 1995, J. Comput. Chem..

Deep generative molecular design reshapes drug discovery

R. Nussinov, F. Cheng, W. Cornell, 2022, Cell reports. Medicine.

Application of an automated natural language processing (NLP) workflow to enable federated search of external biomedical content in drug discovery and development.

Wendy D. Cornell, Sarah McQuay, Jagruti Patel, 2016, Drug discovery today.

Analysis of training and seed bias in small molecules generated with a conditional graph-based variational autoencoder - Insights for practical AI-driven molecule generation pdf

Joseph A Morrone, Wendy D. Cornell, Joseph A. Morrone, 2021, J. Chem. Inf. Model..

Molecular mechanical potential functions and their application to study molecular systems: Current Opinion in Structural Biology 1991, 1:201–212

P. Kollman, W. Cornell, A. E. Howard, 1991 .

In silico Exploration of Inhibitors for SARS-CoV-2's Papain-Like Protease

B. Luan, T. Huynh, W. Cornell, 2021, Frontiers in Chemistry.

Developing timely insights into comparative effectiveness research with a text-mining pipeline.

David Milward, Jinghai James Xu, Meiping Chang, 2016, Drug discovery today.

A quantum Mechanical Investigation of the Conformational Energetics of the Alanine and Glycine Dipeptides in the Gas Phase and in Aqueous Solution

Ian R. Gould, Wendy D. Cornell, I. Gould, 1994 .

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Tudor I. Oprea, Rommie E. Amaro, Yoshua Bengio, 2021, Nature Reviews Chemistry.

Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results

Robert P. Sheridan, Wendy D. Cornell, Georgia B. McGaughey, 2008, J. Comput. Aided Mol. Des..

A second generation force field for the simulation of proteins

P. Kollman, T. Fox, I. Gould, 1995 .

Computational chemistry and drug discovery: a call to action.

Rommie E. Amaro, W. Cornell, J. Jansen, 2012, Future medicinal chemistry.

QSAR Prediction of Passive Permeability in the LLC‐PK1 Cell Line: Trends in Molecular Properties and Cross‐Prediction of Caco‐2 Permeabilities

Andreas Verras, Robert P Sheridan, Edward C Sherer, 2012, Molecular informatics.