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pli

mirror of https://bitbucket.org/AstexUK/pli

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

plottree

pls

The pls R package

plugin-chemical-properties

A Nanome RDKit Plugin to view and compare computed chemical properties of ligands.

plumed

Scripts, tools for using PLUMED for enhanced sampling techniques in molecular simulation

pluto

MHC-I epitope presentation prediction based on transfer learning

pmapper

3D pharmacophore signatures and fingerprints

pmparser

pmxtools

Pharmacometric Tools for Modeling & Simulation

pnnl-biodiversity-library-plugin

The PNNL Biodiversity Plugin is a software tool for Skyline and is designed to allow pathway-centric browsing of peptides previously identified by LC-MS/MS. The plugin is designed to assist in SRM assay design or DIA data analysis. Users select an organism and biological pathway of interest, then the plugin shows information about the associated peptides. In total the Biodiversity Library catalogs MS/MS spectra from 2 million peptides and 200,000 proteins from over 118 distict organisms. Users can optionally import peptide data for selected proteins into Skyline to extend their local copy of the Biodiversity Library.

pocket-peptides-vr

An Interactive Protein Design VR Game

pocket2mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

pocket2vec

poismf

(Python, R, C) Poisson matrix factorization (non-Bayesian version) (recommender systems)

polya

Automatically Adjudicate Any And All Arbitrary Annotations, Astutely Adjoin Abutting Alignments, And Also Amputate Anything Amiss (AAAAAAAAAAAAAAAA)

polygennet

Transfer Learned Neural Net for Polymer Generation from SmallDataset

polyid

polymer-chemprop-data

Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"

portabat

Portable Batch environment

poulinhaddad

Predicting tissue distribution of highly lipophilic compounds

powerfulga

Powerful genetic alogrithm library for C++

ppb

ppsfs

Partial profile score feature selection in high-dimensional generalized linear interaction models

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

prcbench

A testing workbench for evaluating Precision-Recall curves in R

pre

an R package for deriving Prediction Rule Ensembles

precrec

An R library for accurate and fast calculations of Precision-Recall and ROC curves

predicting-activity-by-machine-learning

Machine learning protocols for identifying biological activity determinants in the structural and chemical features of a set of small molecules that have been assayed. Useful for structure-activity relationship analysis of compounds identified by Screenlamp and other screening approaches. See Raschka et al. (2018) (ISBN 1-4939-7755-5)

predicting-molecular-properties

This challenge aims to predict interactions between atoms. A fast and reliable method to predict these interactions will allow medicinal chemists to gain structural insights faster and cheaper, enabling scientists to understand how the 3D chemical structure of a molecule affects its properties and behavior.