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abclass

Multi-category angle-based large-margin classifiers

abess

Fast Best-Subset Selection Library

accelerated-molecular-dynamics

accelerated molecular dynamics simulation

acclim_dynamics_molecular

acdc-nn

ace-team-dlstudy

Study materials about "Deep Learning for Molecular Applications".

acid

Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method, which is designed to evaluate the binding affinities between each protein and the given small molecule. ACID is open to the public and shows great potential.

acovae

acp-dl

A deep learning model to predict anticancer peptides.

acpred

ACPred: A Sequence-Based Tool for Predicting Anticancer Peptides

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

acsess

ACSESS is the Algorithm for Chemical Space Exploration with Stochastic Search, which is developed by Dr. Aaron M. Virshup in Beratan Group.

active-drug-predictor

Develop predictive models that can determine, given a particular compound, whether it is active (1) or not (0).

activepathways

Integrative pathway enrichment analysis of multivariate omics data

acute-toxicity-qsar

Predictive Models for Acute Oral Systemic Toxicity.

acutetoxicityld50

Code to submit to the TDC competition at https://tdcommons.ai/benchmark/admet_group/19ld50/

adan

Adan: Adaptive Nesterov Momentum Algorithm for Faster Optimizing Deep Models

adana

A Complete Toolbox for Adaptive and Hybrid Genetic Algorithms in R

adapt

ADAPT is designed for the inverse parameter identification of constitutive material models using mathmatical optimisation. It is designed to work with finite element simulations but its modular implementation offers an interface to basically any simulation framework. The tool is able to use global data such as forces as well as local data such as strain or displacement fields for the model calibration. The latter one is based on a robust interpolation scheme for irregular data sets and meshes/query points.

adcp

AutoDock CrankPep for peptide and disordered protein docking

adcp-1

Python package for docking peptides

add-missing-residues-to-pdb-files

Add missing residue to pdb files

addnewresidue.py

This code adds custom-made amino acids to the GROMACS forcefield directory.

adegenet

adegenet: a R package for the multivariate analysis of genetic markers

adjclust

Adjacency-constrained hierarchical clustering of a similarity matrix

adme-modeling-for-cargill

A machine learning model to estimate ADMET for non-human targets

adme-of-drug-toxicity-prediction

Drug-induced liver injury (DILI) is fatal liver disease caused by drugs and it has been the single most frequent cause of safety-related drug marketing withdrawals for the past 50 years (e.g. iproniazid, ticrynafen, benoxaprofen). The DILI dataset is aggregated from U.S. FDA’s National Center for Toxicological Research. Given a drug SMILES string, predict whether it can cause liver injury (1) or not (0).

adme-pred-py

Python implementation of common ADME properties.

adme-property-prediction_caco-2

adme-t-prediction

Used for ADME\T attribute prediction