It is one of the purposes of CANDO - a Chemistry package that runs on top of Clasp to develop molecules (protein kinase inhibitors included) to bind and disrupt protein-protein interfaces.

CANDO (Computer Aided Nanostructure Design and Optimization) is a large collection of functions and classes that allow the programmer to build and design molecules.  It runs within Clasp.  CANDO is written in C++ and in Clasp Common Lisp.

Clasp is a Common Lisp compiler that uses LLVM as its backend and interoperates with C++.

Clasp is under active development and is available at github.com/drmeister/clasp

CANDO is not yet available on github but will be as soon as I get it to do something useful again (build molecules).  CANDO is code that I wrote years ago and it used to be exposed to Python. Then I got fed up with Python and decided to start a little side project to develop a better language (Clasp) to support CANDO.

Best,

.Chris.