Computational Drug Analysis

Focusing on computational methodologies for drug discovery, this cluster explores tools and software used for predicting drug interactions, effectiveness, and pharmacokinetics. It encompasses simulation and modeling techniques.

computational methods
drug discovery
simulation
modeling
predictive analysis

61,283 papers

Parent topic: Pharmacology and Toxicology

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Papers Over Time

192019401960198020002020

Top Papers

AutoDock4 And AutoDockTools4: Automated Docking With Selective Receptor Flexibility

2009 · 18,815 citations

Structure Validation In Chemical Crystallography

2009 · 15,409 citations

Experimental And Computational Approaches To Estimate Solubility And Permeability In Drug Discovery And Development Settings

1997 · 9,041 citations

DrugBank 5.0: A Major Update To The DrugBank Database For 2018

2017 · 6,216 citations

A Simple Statistical Parameter For Use In Evaluation And Validation Of High Throughput Screening Assays

1999 · 6,169 citations

CHARMM General Force Field: A Force Field For Drug-Like Molecules Compatible With The CHARMM All-Atom Additive Biological Force Fields

2009 · 5,325 citations

LigPlot+: Multiple Ligand–Protein Interaction Diagrams For Drug Discovery

2011 · 4,722 citations

Glide: A New Approach For Rapid, Accurate Docking And Scoring. 2. Enrichment Factors In Database Screening

2004 · 4,275 citations

Lead- And Drug-Like Compounds: The Rule-Of-Five Revolution

2004 · 4,247 citations

A SARS-CoV-2 Protein Interaction Map Reveals Targets For Drug Repurposing

2020 · 3,766 citations

ChEMBL: A Large-Scale Bioactivity Database For Drug Discovery

2011 · 3,296 citations

Network Pharmacology: The Next Paradigm In Drug Discovery

2008 · 3,287 citations

Drug Repurposing: Progress, Challenges And Recommendations

2018 · 3,208 citations

DrugBank: A Comprehensive Resource For In Silico Drug Discovery And Exploration

2006 · 3,179 citations

pkCSM: Predicting Small-Molecule Pharmacokinetic And Toxicity Properties Using Graph-Based Signatures

2015 · 3,175 citations

How Many Drug Targets Are There?

2006 · 3,136 citations

The Druggable Genome

2002 · 2,943 citations

Docking And Scoring In Virtual Screening For Drug Discovery: Methods And Applications

2004 · 2,931 citations

The Price Of Innovation: New Estimates Of Drug Development Costs.

2003 · 2,909 citations

Membrane Transporters In Drug Development

2010 · 2,889 citations