diff --git a/environment.yml b/environment.yml
index 26f2201d..6a730f21 100644
--- a/environment.yml
+++ b/environment.yml
@@ -26,7 +26,7 @@ dependencies:
   - nbval
   - shyaml
   - pip:
-    - swagger_spec_validator==3.0.3	# CI fails with version 3.0.4
+    - swagger_spec_validator==3.0.3 # CI fails with version 3.0.4
     - black-nb
     # KinFragLib itself
     # - https://github.com/volkamerlab/kinfraglib/archive/master.tar.gz 
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 00000000..d21d7b30
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,24 @@
+[build-system]
+requires = ["setuptools>=64"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "kinfraglib"
+version = "2.0.0"
+description = "KinFragLib"
+license = { text = "MIT" }
+authors = [
+    { name = "Volkamer Lab", email = "volkamer@cs.uni-saarland.de" }
+]
+urls = { "Homepage" = "https://github.com/volkamerlab/KinFragLib" }
+
+classifiers = [
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: Unix"
+]
+
+[tool.setuptools.packages]
+find = {}
+
diff --git a/setup.py b/setup.py
deleted file mode 100644
index c24530a7..00000000
--- a/setup.py
+++ /dev/null
@@ -1,18 +0,0 @@
-from setuptools import setup, find_packages
-
-setup(
-    name="kinfraglib",
-    version="1.0.0",
-    description="Kinase-focused fragment library",
-    url="https://github.com/volkamerlab/kinfraglib",
-    author="Volkamer Lab",
-    author_email="andrea.volkamer@charite.de",
-    license="MIT",
-    packages=find_packages(),
-    classifiers=[
-        "Programming Language :: Python :: 3.6",
-        "Programming Language :: Python :: 3.8",
-        "License :: OSI Approved :: MIT License",
-        "Operating System :: Unix",
-    ],
-)