Triple negative breast cancer (TNBC) is the most aggressive subtype of breast cancer, but
an effective targeted therapy has not been well-established so far. Considering the lack of …

Abstract Poly (ADP-ribose) Polymerase1 (PARP1) is a member of 17 membered PARP
family having diversified biological functions such as synthetic lethality, DNA repair …

We here present AutoGrow4, an open-source program for semi-automated computer-aided
drug discovery. AutoGrow4 uses a genetic algorithm to evolve predicted ligands on demand …

Poly ADP-ribose polymerase (PARP) plays a critical role in many cellular processes such as
DNA damage repair, gene transcription and cell apoptosis. Therefore, targeting PARP …

Autophagy is a catabolic process for degrading dysfunctional proteins and organelles, and
closely associated with cancer cell survival under therapeutic, metabolic stress, hypoxia …

We developed a computational method named Molecule Optimization by Reinforcement
Learning and Docking (MORLD) that automatically generates and optimizes lead …

Triple-negative breast cancer (TNBC), accounting for 10–15% of all breast malignancies, is
more prevalent in women under 40, particularly in those of African descent or carrying the …

Poly (ADP-ribose) polymerase 1 (PARP1), the best-studied isoform of the nuclear enzyme
PARP family, plays a pivotal role in cellular biological processes, such as DNA repair, gene …

This study was aimed to design the first dual-target small-molecule inhibitor co-targeting
poly (ADP-ribose) polymerase-1 (PARP1) and bromodomain containing protein 4 (BRD4) …

Drug repurposing offers a promising alternative to dramatically shorten the process of
traditional de novo development of a drug. These efforts leverage the fact that a single …