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Achievement: YOLO

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@dptech-corp
DP Technology dptech-corp

China

@ale94mleon
Alejandro Martínez León ale94mleon

Universität des Saarlandes Germany

@rxdock
RxDock rxdock
RxDock is a fork of rDock, a fast, versatile and open-source program for docking ligands to proteins and nucleic acids. [NOTE: read-only mirror of GitLab repos]
@m3g
Martínez Molecular Modeling Group m3g

Campinas, SP, Brazil

@BCLCommons
BCLCommons BCLCommons
@psipred
UCL Bioinformatics Group psipred
UCL bioinformatics group repositories
@leighmatth
leighmatth
@crest-lab
crest-lab
@qusers
Repository for Q development qusers
Development of Q. A package for simulating and modeling chemistry at the atomic and molecular level.

Uppsala, Sweden

@wolberlab
Molecular Design lab wolberlab
Molecular Design lab

Germany

@YoshitakaMo
Yoshitaka Moriwaki YoshitakaMo
Structural bioinformatics (e.g. protein structure prediction), MD simulations, QM/MM, enzymology, secondary metabolites, etc.

Inst. of Science Tokyo (Formerly Tokyo Medical and Dental Univ.) & The Univ. of Tokyo Bunkyo-ku, Tokyo, Japan

@MolecularAI
AstraZeneca - Molecular AI MolecularAI
Software from the Molecular AI department at AstraZeneca R&D
@deepmodeling
DeepModeling deepmodeling
Define the future of scientific computing together
@Eipgen
Xiao Jin Eipgen
PhD@ECNU in Theo.&Comput. Chemistry

East China Normal University @ecnu ShangHai

@HUBioDataLab
Hacettepe University Biological Data Science Laboratory HUBioDataLab
An academic research laboratory focusing on machine/deep learning applications in the fields of bioinformatics and cheminformatics

Turkey

@Amber-MD
Amber Molecular Dynamics Amber-MD
For experienced Amber users: development versions of some parts of AmberTools
@callumjd
Callum Dickson callumjd

Merck Cambridge, MA, USA

@Tsjerk
Tsjerk
@molpro
molpro
@discoverdata
Varun Khanna discoverdata
Data scientist

NDIA Adelaide

@dkoes
David Koes dkoes
Removing barriers to computational drug discovery one bit at a time.

University of Pittsburgh Pittsburgh

@molecularinformatics
Biogen Molecular Informatics molecularinformatics
An open-source library that provides access to cutting-edge research tools designed to tackle multiple aspects of computational drug discovery

Biogen Cambridge

@coleygroup
Coley Research Group @ MIT coleygroup
@bigchem
bigchem
@mgltools
The Molecular Graphics Laboratory mgltools

The Scripps Research Institute

@pharm-it-de
Pharm-IT pharm-it-de
We are a software company located near Munich. For over 10 years we are building highly specialized software.

Munich, Germany

@QVina
QuickVina QVina
Fast, accurate, and reliable molecular docking tool
@rdkit
RDKit rdkit
@mcnica89
mcnica89
@docking-org
Docking.org Team docking-org
The UCSF DOCK / ZINC / systems pharmacology development team develops software and databases for ligand discovery.

San Francisco, California

@VirtualFlow
VirtualFlow VirtualFlow
Platform for carrying out virtual screening-related tasks on computer clusters in a massively parallel fashion

Boston, MA, USA

@Glinttsd
Shidi Tang Glinttsd
I am currently a second year PhD student at Southest University (SEU) interested in parallel computing, efficient machine learning, domain specific architecture

Southeast University Nanjing, China

@CAODH
infinite recursion CAODH
Interested in Generative AI，recommendation systems, drug screening, and geometric deep learning. I am also interested in LLM.

ZheJiang University HangZhou

@FAIR-Chem
FAIR Chemistry FAIR-Chem
AI for chemistry and material science @ Meta. Previously known as Open Catalyst Project.
@microsoft
Microsoft microsoft
Open source projects and samples from Microsoft

Redmond, WA

@emscripten-core
emscripten-core
The Emscripten project: Compiling to the Web since 2010. This contains the core repos; see emscripten-ports for ported libraries.
@OpenFreeEnergy
Open Free Energy OpenFreeEnergy
@mikemhenry
Mike Henry mikemhenry
Software Scientist, working at the intersection of teaching and scientific software development to create a more just world

@choderalab & @OpenFreeEnergy Phoenix, AZ

@Colvars
Colvars development team Colvars
@giacomofiorin
Giacomo Fiorin giacomofiorin
Staff scientist at NIH, studying biological membranes using computational tools

NIH Bethesda, MD

@plumed
plumed
@jensengroup
Jensen Group jensengroup
Jan H. Jensen Research Group of the Department of Chemistry, University of Copenhagen

University of Copenhagen

@PRIDE-Archive
PRIDE-Resources PRIDE-Archive
PRIDE: Proteomics resources
@alchemistry
alchemistry.org alchemistry
Advancing alchemical free energy calculations for small molecule design
@alchemyplatform
Alchemy alchemyplatform
The Web3 Developer Platform

San Francisco, CA

@fhh2626
Haohao Fu fhh2626
Computational Chemistry

Nankai University Tianjin, China

@GSK-Biostatistics
GSK Biostatistics GSK-Biostatistics
@haddocking
HADDOCK haddocking
Computational Structural Biology Group @ Utrecht University

Utrecht, The Netherlands

@hansenniels
hansenniels
@PaccMann
PaccMann PaccMann