Everything about SAMPL Challenge
Biochemical research competition
SAMPL is a set of community-wide blind challenges aimed to advance computational techniques as standard predictive tools in rational drug design. A broad range of biologically relevant systems with different sizes and levels of complexities including proteins, host–guest complexes, and drug-like small molecules have been selected to test the latest modeling methods and force fields in SAMPL. New experimental data, such as binding affinity and hydration free energy, are withheld from participants until the prediction submission deadline, so that the true predictive power of methods can be revealed. The most recent SAMPL5 challenge contains two prediction categories: the binding affinity of host–guest systems, and the distribution coefficients of drug-like molecules between water and cyclohexane. Since 2008, the SAMPL challenge series has attracte interest from scientists engaged in the field of computer-aided drug design (CADD) The current SAMPL organizers include John Chodera, Michael K. Gilson, David Mobley, and Michael Shirts. Wikipedia →
🧭 Start here: a 6-step reading path
- Read the overview: SAMPL ChallengeA 5-minute orientation
- Skim a recent paper: SAMPL-seq reveals micron-scale spatial hubs in the human gut microbiomeInfluential work since 2022
- Pick up a classic book: How to Measure AnythingThe most-reprinted book on the subject
- Read the landmark paper: Basic statistical reporting for articles published in Biomedical Journals: The “Statistical Analyses and Methods in the Published Literature” or the SAMPL GuidelinesCited 555 times
- Go sideways: Inte:LigandA closely related topic
- Go sideways: BindingDBA closely related topic
📖 Definitions
No dictionary entry for this exact phrase.
🗂️ The subject at a glance
🏆 Landmark papers (most cited)
Basic statistical reporting for articles published in Biomedical Journals: The “Statistical Analyses and Methods in the Published Literature” or the SAMPL Guidelines
Analysis of genetic diversity through AFLP, SAMPL, ISSR and RAPD markers in Tribulus terrestris, a medicinal herb
Alchemical prediction of hydration free energies for SAMPL
Linkage mapping in apomictic and sexual Kentucky bluegrass (Poa pratensis L.) genotypes using a two way pseudo-testcross strategy based on AFLP and SAMPL markers
Comparative analysis of genetic diversity in Citrus germplasm collection using AFLP, SSAP, SAMPL and SSR markers
Estimating Genetic Diversity in Durum and Bread Wheat Cultivars from Turkey using AFLP and SAMPL Markers
Intraspecific diversity and relationship between subspecies of Origanum vulgare revealed by comparative AFLP and SAMPL marker analysis
DNA Polymorphism and Assessment of Genetic Relationships in Walnut Genotypes Based on AFLP and SAMPL Markers
🆕 Influential since 2022
SAMPL-seq reveals micron-scale spatial hubs in the human gut microbiome
SAMPL is a high-throughput solution to study unconstrained vertical behavior in small animals
Implementation of SAMPL guidelines: Recommendations for improving statistical reporting in biomedical journals
Development and test of highly accurate endpoint free energy methods. 3: partition coefficient prediction using a Poisson–Boltzmann method combined with a solvent accessible surface area model for SAMPL challenges
WITHDRAWN: Implementation of SAMPL Guidelines in 100 clinical medicine articles: enhancing statistical reporting and recommendations for biomedical journals
📚 Books worth reading
How to Measure AnythingDouglas W. Hubbard · 2007
Doing survey researchPeter M. Nardi · 2002
Survey SamplingArijit Chaudhuri, Horst Stenger · 1992
SamplingSharon L. Lohr · 2019
Statistical methods for rates and proportionsJoseph L. Fleiss · 1973- 📕Low-flow (minimal drawdown) ground-water sampling proceduresRobert W. Puls · 1996
Small Area EstimationJ. N. K. Rao, Isabel Molina · 2005
Basic ideas of scientific samplingAlan Stuart · 1962
Ranked by number of editions on Open Library, a rough measure of how lasting a book is.
🔗 Related topics
- Inte:Ligand Inte:Ligand was founded in Maria Enzersdorf, Lower Austria (Niederösterreich) in 2003. They established the company headquarters on Mariahilferstrasse…
- BindingDB BindingDB is a public, web-accessible database of measured binding affinities, focusing chiefly on the interactions of proteins considered to be candidate…
- Lead Finder Lead Finder is a computational chemistry tool designed for modelling protein-ligand interactions. It is used for conducting molecular docking studies and…
- Docking (molecular) In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target…
- Drug design Drug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge…
- Scoring functions for docking In the fields of computational chemistry and molecular modelling, scoring functions are mathematical functions used to approximately predict the binding…
- Virtual screening Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures…
- SciTegic SciTegic was a San Diego–based software company that developed and marketed informatics software to the pharmaceutical and biotechnology industries. The…