The Many Roles of Computation in Drug Discovery

By W. L. Jorgensen. Science, 2004

1,446 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Organic Chemistry, Radiology, Nuclear Medicine and Imaging

View Paper: https://www.semanticscholar.org/paper/78c880762e4544ee4892048104772a99802188b5

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

In Organic Chemistry

In Radiology, Nuclear Medicine and Imaging

Citations in the corpus

In silico methods and tools for drug discovery (2021, background): “As a groundbreaking success in the early 1990s, these drugs improved the prognosis of HIV-infected patients [88].”
Computational Methods in Drug Discovery (2014, background): “compound reach a clinically appropriate potency and acceptable DMPK/ADMET properties (Jorgensen, 2004).”
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking (2022, neutral): “Therefore, docking campaigns assessing hit rate variability with docking scores 1 or rescoring low-ranked molecules 47 should consider a brute-force approach instead.”
Protein structure-based drug design: from docking to molecular dynamics. (2018, methodology): “Computational methods have played pivotal role in drug discovery efforts for many years [1].”
Molecular docking: a powerful approach for structure-based drug discovery. (2011, background): “These advances allow the computational strategies to permeate all aspects of drug discovery today [1-5], such as the virtual screening (VS) techniques [6] for hit identification and methods for lead optimization.”
SMILES2Vec: An Interpretable General-Purpose Deep Neural Network for Predicting Chemical Properties (2017, background): “[23] Currently, there exists two key contributing factors in the current state in physics-based or rule-based computational chemistry methods that accounts for the gap towards true rational chemical design.”
Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations (2011, methodology): “Voelz VA, Bowman GR, Beauchamp K, Pande VS (2010) Molecular simulation of ab initio protein folding for a millisecond folder NTL9(1-39).”