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Useful Links

CompChem Sites

CCDB: CompChem Databases
HPC: CompChem-HPC Monitoring
Winsoftware: Windows Software
Files: CompChem Files

Typing Software

SpeedTyping: Speed Typing Online

Visualization Software

Jalview: Jalview is a free program for multiple sequence alignment editing, visualization and analysis

Linux Tutorials

Basic Commands: Basic Linux Commands for Beginners

Gaussian Tools

NIST Database: Precomputed vibrational scaling factors

Pharmacokinetic Properties

pkCSM: Prediction of Pharmacokinetic Properties
Molinspiration: Calculation of Molecular Properties and Bioactivity Score
AdmetSAR: Prediction of ADME profiles, toxicity and the drug-likeness


Interactivenn: Venn Diagram
PPI: Protein-Protein Interaction
STRING: String for PPI

Drug Discovery Tools

Pharmit: interactive exploration of chemical space (Pharmacophore Virtual Screening)
CLUE: Drug repurposing hub
SIDER4.1: Side Effect Resource
SuperPred: Predicting ATC codes or targets of small molecules
CovalentInDB: Covalent Inhibitor Database
Classyfire: Web-based application for automated structural classification of chemical entities
SwissBioisostere: An online server to explore possible Bioisosteric replacements in lead optimization
Ochem: Online modeling environment for creating and applying QSAR models and calculate descriptors
PharmaGist: Program used to extract pharmacophore from given set of compounds
SmiLib: Java based tool to generate combinatorial compounds from given set of fragments
LigDream: Generation of novel compounds through generative shape-based neural network decoding
PrankWeb: Ligand Binding Site Prediction
IUPred3: Prediction of Intrinsically Unstructured Proteins
drugvirus: Drug-Virus Information
TTD: Therapeutic target database
NPBS: Natural product and biological source

Materials Project

MaterialsProject: Website for materials projects

Online Tools

WebPlotDigitizer: Website for extracting XY data from figure