ArticleJournal of computer-aided molecular design2020
Prediction of octanol-water partition coefficients for the SAMPL6-
Article in Journal of computer-aided molecular design, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
25 citing papers in PubMed.
- The Last Mile Problem: A Critical Assessment of Physics-Based and AI Tools for Small Molecule Binding Prediction in Virtual Screening.Journal of chemical information and modeling · 2026Article
- Investigation of Novel Antiproliferative Drugs Interaction with mPEGJournal of chemical information and modeling · 2026Article
- Coarse-grained Martini 3 model for collagen fibrils.Biophysical journal · 2026Article
- Active components ofFrontiers in cellular and infection microbiology · 2026Article
- Predicting Distribution Coefficients (LogD) of Cyclic Peptides Using Molecular Dynamics Simulations.Pharmaceutical research · 2025Article
- Robust Automated Truncation Point Selection for Molecular Simulations.Journal of chemical theory and computation · 2025Article
- Mechanisms of the Drug Penetration Enhancer Propylene Glycol Interacting with Skin Lipid Membranes.The journal of physical chemistry. B · 2024Article
- Optimization of CHARMM force field parameters for ryanodine receptor inhibitory drug dantrolene using FFTK and FFParam.Journal of molecular modeling · 2024Article
- Calculated hydration free energies become less accurate with increases in molecular weight.PloS one · 2024Article
- alchemlyb: the simple alchemistry library.Journal of open source software · 2024Article
- Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness.Journal of chemical theory and computation · 2023Review
- Understanding Drug Skin Permeation Enhancers Using Molecular Dynamics Simulations.Journal of chemical information and modeling · 2023Article
- Martini 3 Coarse-Grained Model for Second-Generation Unidirectional Molecular Motors and Switches.Journal of chemical theory and computation · 2023Article
- Chalcone Scaffolds Exhibiting Acetylcholinesterase Enzyme Inhibition: Mechanistic and Computational Investigations.Molecules (Basel, Switzerland) · 2022Article
- Microscopic Mechanism of Variations in Physical Parameters of Natural Gas Containing COACS omega · 2022Article
- Antiviral evaluation of hydroxyethylamine analogs: Inhibitors of SARS-CoV-2 main protease (3CLpro), a virtual screening and simulation approach.Bioorganic & medicinal chemistry · 2021Article
- Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol.Journal of computer-aided molecular design · 2021Article
- Zinc binding alters the conformational dynamics and drives the transport cycle of the cation diffusion facilitator YiiP.The Journal of general physiology · 2021Article
- Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.Journal of computer-aided molecular design · 2021Article
- Evaluation of log P, pKJournal of computer-aided molecular design · 2021Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
All-atom molecular dynamics simulations with stratified alchemical free energy calculations were used to predict the octanol-water partition coefficient
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.